Molecule card · MolClass #30712
49645481
49645481: 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
- 49645481Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30712
- InChIKey
- MAZOPCJVXNJHMI-YHEJVBIMSA-N
- Canonical SMILES
- CS(=O)(=O)N4c1ccccc1C5(CC3C(=O)NC(Cc2ccccc2)C(=O)N3C45)Br
- Standard InChI
- InChI=1S/C21H20BrN3O4S/c1-30(28,29)25-16-10-6-5-9-14(16)21(22)12-17-18(26)23-15(19(27)24(17)20(21)25)11-13-7-3-2-4-8-13/h2-10,15,17,20H,11-12H2,1H3,(H,23,26)/t15-,17-,20+,21+/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)CC2[CH]N3C([CH]N2)CC4c5ccccc5NC34
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
- 7
- 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
- 95.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 490.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.285
- 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 · 49645481