Molecule card · MolClass #26274
49645479
49645479: 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
- 49645479Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26274
- InChIKey
- JAHSAEHBOIYNJI-ZCFIWIBFSA-N
- Canonical SMILES
- CC2(C)(NC(=O)C1CCCN12)
- Standard InChI
- InChI=1S/C8H14N2O/c1-8(2)9-7(11)6-4-3-5-10(6)8/h6H,3-5H2,1-2H3,(H,9,11)/t6-/m1/s1
- Stored Murcko scaffold
- [CH]1NCN2CCCC12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 154.21 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.648
- 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 · 49645479