Molecule card · MolClass #34592
24828898
24828898: 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
- 24828898Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34592
- InChIKey
- KELTXNSAVAZOEG-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1C(=O)c4ccccc4(N=C1SCC2=CC(=O)N3C=CSC3(=N2))
- Standard InChI
- InChI=1S/C18H14N4O2S2/c1-2-7-22-16(24)13-5-3-4-6-14(13)20-18(22)26-11-12-10-15(23)21-8-9-25-17(21)19-12/h2-6,8-10H,1,7,11H2
- Stored Murcko scaffold
- n1cc2ccccc2nc1SCC=3N=C4SC=CN4[CH]C3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.848
- 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 · 24828898