Molecule card · MolClass #28980
56319968
56319968: 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
- 56319968Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28980
- InChIKey
- AKBVNVVONBGDAJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc(OC(=O)C1CSC2(C)(CCC(=O)N12))c(c3)Br
- Standard InChI
- InChI=1S/C15H16BrNO3S/c1-9-3-4-12(10(16)7-9)20-14(19)11-8-21-15(2)6-5-13(18)17(11)15/h3-4,7,11H,5-6,8H2,1-2H3
- Stored Murcko scaffold
- O([CH]C1N2[CH]CCC2SC1)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.294
- 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 · 56319968