Molecule card · MolClass #30432
49666626
49666626: 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
- 49666626Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30432
- InChIKey
- CRYSLRRSVRPYHV-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)c3c(C(=O)O)c(C(=O)O)c2CSCn23
- Standard InChI
- InChI=1S/C18H19NO4S/c1-18(2,3)11-6-4-10(5-7-11)15-14(17(22)23)13(16(20)21)12-8-24-9-19(12)15/h4-7H,8-9H2,1-3H3,(H,20,21)(H,22,23)
- Stored Murcko scaffold
- S1Cc2ccc(-c3ccccc3)n2C1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.07
- 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 · 49666626