Molecule card · MolClass #1144
LOPAC 00241
LOPAC 00241: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- (±)-Vesamicol hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name212231P.falciparum Sensitivity · compound_name
- MolClass ID
- 1144
- InChIKey
- YSSBJODGIYRAMI-UHFFFAOYSA-N
- Canonical SMILES
- OC1CCCCC1N2CCC(CC2)c3ccccc3
- Standard InChI
- InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2
- Stored Murcko scaffold
- c1ccc(cc1)C2CCN(CC2)C3CCCCC3
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.
- L(-)-vesamicol hydrochloride#1930
- 1424101#17194
- Cl.OC1CCCCC1N1CCC(CC1)c1ccccc1#153704
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.894
- 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 · 1186
P.falciparum Sensitivity
Dataset #8 · 212231