Molecule card · MolClass #29227
4245629
4245629: 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
- 4245629Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29227
- InChIKey
- SBVKJLWFIPCEDU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCN(CC1)C(=O)c3nnc(O)c2ccccc23
- Standard InChI
- InChI=1S/C17H19N3O4/c1-2-24-17(23)11-7-9-20(10-8-11)16(22)14-12-5-3-4-6-13(12)15(21)19-18-14/h3-6,11H,2,7-10H2,1H3,(H,19,21)
- Stored Murcko scaffold
- n1nc([CH]N2CCCCC2)c3ccccc3c1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.824
- 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 · 4245629