Molecule card · MolClass #383
LOPAC 00852
LOPAC 00852: 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
- Dicyclomine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameDicyclomine hydrochlorideFlucanozole Synergizer · compound_name441344P.falciparum Sensitivity · compound_name
- MolClass ID
- 383
- InChIKey
- CURUTKGFNZGFSE-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2
- Standard InChI
- InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3
- Stored Murcko scaffold
- C1CCC(CC1)C2CCCCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.498
- 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 · 396
Flucanozole Synergizer
Dataset #3 · Dicyclomine hydrochloride
P.falciparum Sensitivity
Dataset #8 · 441344
BetaCell Transdifferentiation
Dataset #11 · 819