Molecule card · MolClass #45380
4243403
4243403: 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
- 4243403Mitochondrial Fusion · compound_name
- MolClass ID
- 45380
- InChIKey
- RERRZJLDRPLMRR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N3C(=O)C=C(NCc2cccnc2)NC3(=O)
- Standard InChI
- InChI=1S/C17H16N4O2/c1-12-4-6-14(7-5-12)21-16(22)9-15(20-17(21)23)19-11-13-3-2-8-18-10-13/h2-10,19H,11H2,1H3,(H,20,23)
- Stored Murcko scaffold
- n1cccc(c1)CNC2=C[CH]N([CH]N2)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.866
- 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 · 4243403