Molecule card · MolClass #32915
7965891
7965891: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7965891Antifungal Pump Inhibitors · compound_name7965891Mitochondrial Fusion · compound_name
- MolClass ID
- 32915
- InChIKey
- QYRKJYOWCSPKLC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCCN(C1)C(=O)c4cc3C(=O)N(C)c2ccccc2c3n4(C)
- Standard InChI
- InChI=1S/C22H25N3O4/c1-4-29-22(28)14-8-7-11-25(13-14)21(27)18-12-16-19(23(18)2)15-9-5-6-10-17(15)24(3)20(16)26/h5-6,9-10,12,14H,4,7-8,11,13H2,1-3H3
- Stored Murcko scaffold
- n1cc2cc([CH]N3CCCCC3)[nH]c2c4ccccc14
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.464
- 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 · 7965891
Mitochondrial Fusion
Dataset #19 · 7965891