Molecule card · MolClass #42844
3714048
3714048: 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
- 3714048Mitochondrial Fusion · compound_name
- MolClass ID
- 42844
- InChIKey
- OCXITSQBTTTWKI-UHFFFAOYSA-N
- Canonical SMILES
- NC3=C(NCCC1=CCCCC1)C(=O)NC(=O)N3(Cc2ccccc2)
- Standard InChI
- InChI=1S/C19H24N4O2/c20-17-16(21-12-11-14-7-3-1-4-8-14)18(24)22-19(25)23(17)13-15-9-5-2-6-10-15/h2,5-7,9-10,21H,1,3-4,8,11-13,20H2,(H,22,24,25)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]N[CH]C(=C2)NCCC3=CCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.21
- 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 · 3714048