Molecule card · MolClass #32151
87341740
87341740: 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
- 87341740Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32151
- InChIKey
- OVRAYULIOMQCDZ-VPUSJEBWSA-N
- Canonical SMILES
- CC(C)C(=O)NC4C(Cc2c4(c1ccccc1n2S(=O)(=O)c3ccccc3))OCc5ccccc5
- Standard InChI
- InChI=1S/C28H28N2O4S/c1-19(2)28(31)29-27-25(34-18-20-11-5-3-6-12-20)17-24-26(27)22-15-9-10-16-23(22)30(24)35(32,33)21-13-7-4-8-14-21/h3-16,19,25,27H,17-18H2,1-2H3,(H,29,31)/t25-,27+/m1/s1
- Stored Murcko scaffold
- O(Cc1ccccc1)C2Cc3c4ccccc4n(Sc5ccccc5)c3C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 488.6 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.941
- 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 · 87341740