Molecule card · MolClass #31622
26657434
26657434: 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
- 26657434Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31622
- InChIKey
- CDEVQUQIJLHYFT-MKMNVTDBSA-N
- Canonical SMILES
- CC2(C)(C1CC=C(C=NNC(=O)C(N)=O)C2(C1))
- Standard InChI
- InChI=1S/C12H17N3O2/c1-12(2)8-4-3-7(9(12)5-8)6-14-15-11(17)10(13)16/h3,6,8-9H,4-5H2,1-2H3,(H2,13,16)(H,15,17)/b14-6+
- Stored Murcko scaffold
- C1=CC2CC(C1)C2
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
- 5
- 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
- 84.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.026
- 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 · 26657434