Molecule card · MolClass #28451
26725779
26725779: 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
- 26725779Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28451
- InChIKey
- KVMSECAZYFWBCO-MKMNVTDBSA-N
- Canonical SMILES
- NC(=O)NN=CC2=C(N(c1ccccc1)C(=O)S2)Cl
- Standard InChI
- InChI=1S/C11H9ClN4O2S/c12-9-8(6-14-15-10(13)17)19-11(18)16(9)7-4-2-1-3-5-7/h1-6H,(H3,13,15,17)/b14-6+
- Stored Murcko scaffold
- S1C=CN([CH]1)c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.734 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.539
- 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 · 26725779