Molecule card · MolClass #32230
24783737
24783737: 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
- 24783737Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32230
- InChIKey
- KYUKEECNEIOEBZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1c3nnnn3(C2CCS(=O)(=O)C2)
- Standard InChI
- InChI=1S/C12H14N4O2S/c1-9-4-2-3-5-11(9)12-13-14-15-16(12)10-6-7-19(17,18)8-10/h2-5,10H,6-8H2,1H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(n1)C3CSCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.535
- 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 · 24783737