Molecule card · MolClass #34567
26724555
26724555: 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
- 26724555Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34567
- InChIKey
- GVNIQKASPKJBGK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1(C))N2CCN(CC2)C(=O)c3ccc(cc3)NS(=O)(=O)c4c(C)noc4(C)
- Standard InChI
- InChI=1S/C24H28N4O4S/c1-16-6-5-7-22(17(16)2)27-12-14-28(15-13-27)24(29)20-8-10-21(11-9-20)26-33(30,31)23-18(3)25-32-19(23)4/h5-11,26H,12-15H2,1-4H3
- Stored Murcko scaffold
- n1occ(SNc2ccc(cc2)[CH]N3CCN(c4ccccc4)CC3)c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.571 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.95
- 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 · 26724555