Molecule card · MolClass #31248
7973057
7973057: 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
- 7973057Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31248
- InChIKey
- DPTUFVUNKQQLGO-VXLYETTFSA-N
- Canonical SMILES
- O=C3c4cc(c1ccccc1)sc4(N=CN3(N=Cc2ccco2))
- Standard InChI
- InChI=1S/C17H11N3O2S/c21-17-14-9-15(12-5-2-1-3-6-12)23-16(14)18-11-20(17)19-10-13-7-4-8-22-13/h1-11H/b19-10+
- Stored Murcko scaffold
- N1=CN(N=Cc2occc2)[CH]c3cc(sc13)-c4ccccc4
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.
- 14734031#51655
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.083
- 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 · 7973057