Molecule card · MolClass #46620
14732794
14732794: 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
- 14732794Mitochondrial Fusion · compound_name
- MolClass ID
- 46620
- InChIKey
- HRNLTVOORNXIKY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1)c3nnn(Cc2ccccc2)c3(NC(=O)C(F)(F)F)
- Standard InChI
- InChI=1S/C18H14F3N5O2/c19-18(20,21)17(28)23-15-14(16(27)22-13-9-5-2-6-10-13)24-25-26(15)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,22,27)(H,23,28)
- Stored Murcko scaffold
- n1nn(cc1[CH]Nc2ccccc2)Cc3ccccc3
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.
- 7969280#48711
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.528
- 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 · 14732794