Molecule card · MolClass #866
LOPAC 01141
LOPAC 01141: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Pempidine tartrateCompound induced Neuronal Stem Cell Differentiation · compound_namePempidine tartrateFlucanozole Synergizer · compound_name120729P.falciparum Sensitivity · compound_name
- MolClass ID
- 866
- InChIKey
- XULIXFLCVXWHRF-UHFFFAOYSA-N
- Canonical SMILES
- CN1C(C)(C)CCCC1(C)(C)
- Standard InChI
- InChI=1S/C10H21N/c1-9(2)7-6-8-10(3,4)11(9)5/h6-8H2,1-5H3
- Stored Murcko scaffold
- N1CCCCC1
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 00592#11
- LOPAC 00866#395
- LOPAC 00597#640
- LOPAC 01032#705
- LOPAC 00375#764
- LOPAC 00387#890
- LOPAC 00596#948
- (cis-) Nanophine#1831
- 100-75-4#2863
- 57541-73-8#3049
- 2226-96-2#3085
- 55556-85-9#3725
- 55556-93-9#4284
- 14691-88-4#4445
- 65445-61-6#4980
- 13603-07-1#5810
- 65445-60-5#5847
- 2564-83-2#6012
- 15104-03-7#6476
- 7247-89-4#7266
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 3.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 155.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.681
- 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 · 897
Flucanozole Synergizer
Dataset #3 · Pempidine tartrate
P.falciparum Sensitivity
Dataset #8 · 120729