Molecule card · MolClass #47531
4259889
4259889: 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
- 4259889Mitochondrial Fusion · compound_name
- MolClass ID
- 47531
- InChIKey
- VHDNFTHAKLJHAT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC3CC(=O)N(c2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C17H16N2O3/c1-22-14-9-7-12(8-10-14)18-15-11-16(20)19(17(15)21)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)NC2[CH]N([CH]C2)c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.485
- 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.
Mitochondrial Fusion
Dataset #19 · 4259889