Molecule card · MolClass #32632
57259005
57259005: 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
- 57259005Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32632
- InChIKey
- FALKOKFGDMLUTI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c2nnc(O)c1ccccc12)NC3CCCCC3
- Standard InChI
- InChI=1S/C17H19N3O4/c21-14(18-11-6-2-1-3-7-11)10-24-17(23)15-12-8-4-5-9-13(12)16(22)20-19-15/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,21)(H,20,22)
- Stored Murcko scaffold
- n1nc([CH]OC[CH]NC2CCCCC2)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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.553
- 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 · 57259005