Molecule card · MolClass #37184
4263984
4263984: 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
- 4263984Mitochondrial Fusion · compound_name
- MolClass ID
- 37184
- InChIKey
- NLXKYSMDWSJBRR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc6c(c1)C5(Nc2ccccc2c4nc3ccccc3n45)(C(=O)N6(C))
- Standard InChI
- InChI=1S/C23H18N4O2/c1-26-19-12-11-14(29-2)13-16(19)23(22(26)28)25-17-8-4-3-7-15(17)21-24-18-9-5-6-10-20(18)27(21)23/h3-13,25H,1-2H3
- Stored Murcko scaffold
- [N]1[CH]C2(Nc3ccccc3-c4nc5ccccc5n42)c6ccccc16
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.
- 863875#29454
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.541
- 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 · 4263984