Molecule card · MolClass #34719
24782472
24782472: 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
- 24782472Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34719
- InChIKey
- KTWMDAUMLGETQO-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C1CCC(CC1)OC(=O)C[N+]2(C)(CCCC2)
- Standard InChI
- InChI=1S/C17H32NO2/c1-17(2,3)14-7-9-15(10-8-14)20-16(19)13-18(4)11-5-6-12-18/h14-15H,5-13H2,1-4H3/q+1
- Stored Murcko scaffold
- O([CH]C[NH+]1CCCC1)C2CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.1
- 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 · 24782472