Molecule card · MolClass #48151
4262064
4262064: 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
- 4262064Mitochondrial Fusion · compound_name
- MolClass ID
- 48151
- InChIKey
- LCPVROGYWQRVQV-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC(=O)N(c1ccccc1)C=4NC(=O)C(Nc2ncccn2)(C3=4)C(F)(F)F
- Standard InChI
- InChI=1S/C17H11F3N6O3/c18-17(19,20)16(25-14-21-7-4-8-22-14)10-11(23-13(16)28)26(15(29)24-12(10)27)9-5-2-1-3-6-9/h1-8H,(H,23,28)(H,21,22,25)(H,24,27,29)
- Stored Murcko scaffold
- n1cccnc1NC2[CH]NC3=C2[CH]N[CH]N3c4ccccc4
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.597
- 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 · 4262064