Molecule card · MolClass #45532
865582
865582: 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
- 865582Mitochondrial Fusion · compound_name
- MolClass ID
- 45532
- InChIKey
- KNTUCFTZWOCVII-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)n3cnc2cc(ccc23)NCc4ccncc4
- Standard InChI
- InChI=1S/C19H16N4/c1-2-4-17(5-3-1)23-14-22-18-12-16(6-7-19(18)23)21-13-15-8-10-20-11-9-15/h1-12,14,21H,13H2
- Stored Murcko scaffold
- n1ccc(cc1)CNc2ccc3c(ncn3-c4ccccc4)c2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.291
- 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 · 865582