Molecule card · MolClass #38187
22413954
22413954: 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
- 22413954Mitochondrial Fusion · compound_name
- MolClass ID
- 38187
- InChIKey
- VCYINNOWOBOENW-UHFFFAOYSA-N
- Canonical SMILES
- CCC3=C(O)C=C(c1ccncc1)N(c2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C18H16N2O2/c1-2-15-17(21)12-16(13-8-10-19-11-9-13)20(18(15)22)14-6-4-3-5-7-14/h3-12,21H,2H2,1H3
- Stored Murcko scaffold
- n1ccc(cc1)C2=CC=C[CH]N2c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.86
- 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 · 22413954