Molecule card · MolClass #28233
4247576
4247576: 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
- 4247576Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28233
- InChIKey
- JRHHKJDAMBERTD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C1CC(O)(ON1)C2(O)(CCCCC2)
- Standard InChI
- InChI=1S/C12H23NO3/c1-9(2)10-8-12(15,16-13-10)11(14)6-4-3-5-7-11/h9-10,13-15H,3-8H2,1-2H3
- Stored Murcko scaffold
- O1NCCC1C2CCCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.887
- 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 · 4247576