Molecule card · MolClass #36587
22412320
22412320: 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
- 22412320Mitochondrial Fusion · compound_name
- MolClass ID
- 36587
- InChIKey
- CHIVTLSRJBPGOP-UHFFFAOYSA-N
- Canonical SMILES
- CN=C4C=CC=CC(c1ccc2cc3OCOc3(cc2(n1)))=C4(O)
- Standard InChI
- InChI=1S/C18H14N2O3/c1-19-14-5-3-2-4-12(18(14)21)13-7-6-11-8-16-17(23-10-22-16)9-15(11)20-13/h2-9H,10H2,1H3,(H,19,21)
- Stored Murcko scaffold
- n1c(ccc2cc3OCOc3cc12)C4=C[CH]C=CC=C4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.473
- 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 · 22412320