Molecule card · MolClass #34959
17515262
17515262: 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
- 17515262Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34959
- InChIKey
- GIFAHHVUDCKIJC-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc4nc(c1ccc(cc1)NC(=O)CCS(=O)(=O)c2ccccc2)sc4(c3)
- Standard InChI
- InChI=1S/C23H20N2O3S2/c1-16-7-12-20-21(15-16)29-23(25-20)17-8-10-18(11-9-17)24-22(26)13-14-30(27,28)19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3,(H,24,26)
- Stored Murcko scaffold
- n1c(sc2ccccc12)-c3ccc(cc3)N[CH]CCSc4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.55 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.293
- 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 · 17515262