Molecule card · MolClass #30265
7966738
7966738: 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
- 7966738Antifungal Pump Inhibitors · compound_name7966738Mitochondrial Fusion · compound_name
- MolClass ID
- 30265
- InChIKey
- PKHXIYGNWFGGCL-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCN(C1)C(=O)CNC(=O)CN3C=Cc2ccccc2C3(=O)
- Standard InChI
- InChI=1S/C19H23N3O3/c1-14-5-4-9-21(12-14)18(24)11-20-17(23)13-22-10-8-15-6-2-3-7-16(15)19(22)25/h2-3,6-8,10,14H,4-5,9,11-13H2,1H3,(H,20,23)
- Stored Murcko scaffold
- c1ccc2[CH]N(C=Cc2c1)C[CH]NC[CH]N3CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.344
- 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 · 7966738
Mitochondrial Fusion
Dataset #19 · 7966738