Molecule card · MolClass #57379
BTB 14851
BTB 14851: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- BTB 14851Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 57379
- InChIKey
- MVZVLVXMXAXDCF-DGXMUYMBSA-N
- Canonical SMILES
- Cl.O=C3c4ccccc4(OC(c1ccccc1)C3(NC2CCCCC2))
- Standard InChI
- InChI=1S/C21H23NO2.ClH/c23-20-17-13-7-8-14-18(17)24-21(15-9-3-1-4-10-15)19(20)22-16-11-5-2-6-12-16;/h1,3-4,7-10,13-14,16,19,21-22H,2,5-6,11-12H2;1H/t19-,21+;/m1./s1
- Stored Murcko scaffold
- O1c2ccccc2[CH]C(NC3CCCCC3)C1c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.874 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.575
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 14851