Molecule card · MolClass #29302
81066509
81066509: 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
- 81066509Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29302
- InChIKey
- YLVYTPZAHLDGCF-AVGNSLFASA-N
- Canonical SMILES
- OC3c1ccccc1C(Cc2cncs2)C3Br
- Standard InChI
- InChI=1S/C13H12BrNOS/c14-12-11(5-8-6-15-7-17-8)9-3-1-2-4-10(9)13(12)16/h1-4,6-7,11-13,16H,5H2/t11-,12-,13-/m0/s1
- Stored Murcko scaffold
- n1csc(c1)CC2c3ccccc3CC2
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.
No other molecules currently have this stored scaffold.
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
- 61.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.211 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.
Antifungal Pump Inhibitors
Dataset #18 · 81066509