Molecule card · MolClass #32541
7976997
7976997: 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
- 7976997Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32541
- InChIKey
- DBNKXWNKLFLOHW-UVTDQMKNSA-N
- Canonical SMILES
- O=C2N=C4N(N=C2(Cc1ccccc1))C(=O)C(=Cc3ccco3)S4
- Standard InChI
- InChI=1S/C17H11N3O3S/c21-15-13(9-11-5-2-1-3-6-11)19-20-16(22)14(24-17(20)18-15)10-12-7-4-8-23-12/h1-8,10H,9H2/b14-10-
- Stored Murcko scaffold
- N=1[CH]C(=NN2[CH]C(SC12)=Cc3occc3)Cc4ccccc4
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.
- 664407#10861
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 100.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.412
- 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 · 7976997