Molecule card · MolClass #28959
24708047
24708047: 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
- 24708047Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28959
- InChIKey
- IFCHWWWWIQRULP-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C=C(NCCN1CCOCC1)C(=O)c3cnccc23
- Standard InChI
- InChI=1S/C15H17N3O3/c19-14-9-13(15(20)12-10-16-2-1-11(12)14)17-3-4-18-5-7-21-8-6-18/h1-2,9-10,17H,3-8H2
- Stored Murcko scaffold
- n1ccc2ccc(cc2c1)NCCN3CCOCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.041
- 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 · 24708047