Molecule card · MolClass #151
LOPAC 00719
LOPAC 00719: 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
- Benazoline oxalateCompound induced Neuronal Stem Cell Differentiation · compound_name11957476P.falciparum Sensitivity · compound_name
- MolClass ID
- 151
- InChIKey
- NDNKHWUXXOFHTD-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c(CC1=NCCN1)c2ccccc2s3
- Standard InChI
- InChI=1S/C13H14N2S/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9/h2-5H,6-8H2,1H3,(H,14,15)
- Stored Murcko scaffold
- N1=C(NCC1)Cc2csc3ccccc32
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
- 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
- 52.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.08
- 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 · 158
P.falciparum Sensitivity
Dataset #8 · 11957476