Molecule card · MolClass #30038
24807027
24807027: 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
- 24807027Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30038
- InChIKey
- OSABRNKWWBTFRB-MHWRWJLKSA-N
- Canonical SMILES
- CC1(C)(CC(=O)CC(C1)=NNC(=O)C3CC23(CCC2))
- Standard InChI
- InChI=1S/C15H22N2O2/c1-14(2)7-10(6-11(18)8-14)16-17-13(19)12-9-15(12)4-3-5-15/h12H,3-9H2,1-2H3,(H,17,19)/b16-10+
- Stored Murcko scaffold
- N(N[CH]C1CC21CCC2)=C3C[CH]CCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.681
- 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 · 24807027