Molecule card · MolClass #29398
14742486
14742486: 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
- 14742486Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29398
- InChIKey
- IJVWPGWWDFXPOO-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)N1N=C(C)CC1(=O)
- Standard InChI
- InChI=1S/C7H12N2O/c1-5(2)9-7(10)4-6(3)8-9/h5H,4H2,1-3H3
- Stored Murcko scaffold
- [N]1N=CC[CH]1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 140.183 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.802
- 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 · 14742486