Molecule card · MolClass #50280
17517457
17517457: 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
- 17517457Mitochondrial Fusion · compound_name
- MolClass ID
- 50280
- InChIKey
- ZABGJWMVDAAMRY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1Cl)NC=3C(=O)c4ccccc4(C(=O)C=3(NC(=O)c2ccccc2))
- Standard InChI
- InChI=1S/C24H17ClN2O3/c1-14-11-12-16(13-19(14)25)26-20-21(27-24(30)15-7-3-2-4-8-15)23(29)18-10-6-5-9-17(18)22(20)28/h2-13,26H,1H3,(H,27,30)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2cc3ccccc3cc2Nc4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.857 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.979
- 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 · 17517457