Molecule card · MolClass #51385
14745178
14745178: 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
- 14745178Mitochondrial Fusion · compound_name
- MolClass ID
- 51385
- InChIKey
- ILKSRLCCUVCXOX-DHRITJCHSA-N
- Canonical SMILES
- CC3=CC=CN4C(=O)C(C=NCc1ccco1)=C(Nc2ccc(cc2)SC(F)F)N=C34
- Standard InChI
- InChI=1S/C22H18F2N4O2S/c1-14-4-2-10-28-20(14)27-19(26-15-6-8-17(9-7-15)31-22(23)24)18(21(28)29)13-25-12-16-5-3-11-30-16/h2-11,13,22,26H,12H2,1H3/b25-13+
- Stored Murcko scaffold
- N(=CC=1[CH]N2C=CC=CC2=NC1Nc3ccccc3)Cc4occc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.572
- 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 · 14745178