Molecule card · MolClass #45275
14730299
14730299: 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
- 14730299Mitochondrial Fusion · compound_name
- MolClass ID
- 45275
- InChIKey
- XYJZRKCVGBJPRH-UHFFFAOYSA-N
- Canonical SMILES
- CSC=3C=C(c1ccccc1)N(Cc2ccccc2Cl)C(=O)C=3(C#N)
- Standard InChI
- InChI=1S/C20H15ClN2OS/c1-25-19-11-18(14-7-3-2-4-8-14)23(20(24)16(19)12-22)13-15-9-5-6-10-17(15)21/h2-11H,13H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)C2=CC=C[CH]N2Cc3ccccc3
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.
- 14733043#46798
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.866 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.652
- 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 · 14730299