Molecule card · MolClass #26328
4248512
4248512: 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
- 4248512Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26328
- InChIKey
- CMOACXVWIHSUTG-UHFFFAOYSA-N
- Canonical SMILES
- CCCC14(CN3CC(C)(CN(C1)C23(CCCCC2))C4(=O))
- Standard InChI
- InChI=1S/C17H28N2O/c1-3-7-16-12-18-10-15(2,14(16)20)11-19(13-16)17(18)8-5-4-6-9-17/h3-13H2,1-2H3
- Stored Murcko scaffold
- [CH]1C2CN3CC1CN(C2)C34CCCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.16
- 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 · 4248512