Molecule card · MolClass #52237
3716365
3716365: 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
- 3716365Mitochondrial Fusion · compound_name
- MolClass ID
- 52237
- InChIKey
- JFOVNJQCUHRYOI-UHFFFAOYSA-N
- Canonical SMILES
- CN(CC1COc2ccccc2(O1))c4nc(nc3ccccc34)c5cccnc5
- Standard InChI
- InChI=1S/C23H20N4O2/c1-27(14-17-15-28-20-10-4-5-11-21(20)29-17)23-18-8-2-3-9-19(18)25-22(26-23)16-7-6-12-24-13-16/h2-13,17H,14-15H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)-c2nc3ccccc3c(n2)NCC4Oc5ccccc5OC4
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.
- 14744067#51401
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.999
- 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 · 3716365