Molecule card · MolClass #136
LOPAC 00100
LOPAC 00100: 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
- B-HT 933 dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name169743P.falciparum Sensitivity · compound_name
- MolClass ID
- 136
- InChIKey
- ZNXAJGZPUQOEDZ-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCc2nc(N)oc2(CC1)
- Standard InChI
- InChI=1S/C9H15N3O/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7/h2-6H2,1H3,(H2,10,11)
- Stored Murcko scaffold
- n1coc2c1CCNCC2
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.
- Cl.Cl.CCN1CCc2oc(N)nc2CC1#153621
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 181.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.096
- 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 · 143
P.falciparum Sensitivity
Dataset #8 · 169743