Molecule card · MolClass #1030
LOPAC 00461
LOPAC 00461: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
4 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- ResveratrolCompound induced Neuronal Stem Cell Differentiation · compound_nameResveratrolFlucanozole Synergizer · compound_name445154P.falciparum Sensitivity · compound_name
- MolClass ID
- 1030
- InChIKey
- LUKBXSAWLPMMSZ-OWOJBTEDSA-N
- Canonical SMILES
- Oc1ccc(cc1)C=Cc2cc(O)cc(O)c2
- Standard InChI
- InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
- Stored Murcko scaffold
- c1ccc(cc1)C=Cc2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- LOPAC 01042#697
- LOPAC 01122#842
- LOPAC 00203#1115
- Diethylstilbestrol#1851
- PINOSYLVIN METHYL ETHER#2072
- TRIACETYLRESVERATROL#2122
- DIETHYLSTILBESTROL#2144
- RESVERATROL#2159
- RESVERATROL 4'-METHYL ETHER#2204
- N,N,N-trimethyl-1-(4-trans-stilbenoxy)-2-propylammonium iodide#2352
- MG 624#2356
- 74518-99-3#2471
- 81-11-8#2723
- 130-80-3#2874
- 108618-29-7#3419
- 118745-12-3#3965
- 843-23-2#4008
- 621-96-5#4300
- 4309-66-4#5204
- 108618-28-6#5212
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.438
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1069
Flucanozole Synergizer
Dataset #3 · Resveratrol
P.falciparum Sensitivity
Dataset #8 · 445154
BetaCell Transdifferentiation
Dataset #11 · 2269