Molecule card · MolClass #32432
24829179
24829179: 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
- 24829179Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32432
- InChIKey
- GFVMCEFQHLSXMK-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C4=C(C1)N=C2N(C(=O)CCS2)C4(c3cccc(c3)[N+](=O)[O-]))
- Standard InChI
- InChI=1S/C19H19N3O4S/c1-19(2)9-13-16(14(23)10-19)17(11-4-3-5-12(8-11)22(25)26)21-15(24)6-7-27-18(21)20-13/h3-5,8,17H,6-7,9-10H2,1-2H3
- Stored Murcko scaffold
- N1=C2SCC[CH]N2C(c3ccccc3)C=4[CH]CCCC14
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.243
- 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 · 24829179