Molecule card · MolClass #29572
26725687
26725687: 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
- 26725687Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29572
- InChIKey
- KGNVROXURNPSTG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(=O)Nc1cc(O)nc2nc(nn12)c3ccc(C)cc3
- Standard InChI
- InChI=1S/C16H17N5O2/c1-9(2)15(23)17-12-8-13(22)18-16-19-14(20-21(12)16)11-6-4-10(3)5-7-11/h4-9H,1-3H3,(H,17,23)(H,18,19,20,22)
- Stored Murcko scaffold
- n1cccn2nc(nc12)-c3ccccc3
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
- 92.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.233
- 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 · 26725687