Molecule card · MolClass #27599
4254933
4254933: 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
- 4254933Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27599
- InChIKey
- GVLSMMHOYGMDPM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c5nnc4n5(nc(c2cc3ccccc3(o2))s4)
- Standard InChI
- InChI=1S/C17H10N4OS/c1-2-6-11(7-3-1)15-18-19-17-21(15)20-16(23-17)14-10-12-8-4-5-9-13(12)22-14/h1-10H
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3nc(sc13)-c4oc5ccccc5c4
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
- 3
- 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
- 84.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.124
- 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 · 4254933