Molecule card · MolClass #44758
14728517
14728517: 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
- 14728517Mitochondrial Fusion · compound_name
- MolClass ID
- 44758
- InChIKey
- IMPDRDSKGBWVTN-FHWLQOOXSA-N
- Canonical SMILES
- NC(=O)C2CCCNc3c(F)cc(cc3(C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)N2))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C24H27FN6O8/c25-16-10-13(31(38)39)9-15-20(16)27-7-1-2-17(21(26)34)28-23(36)18(8-12-3-5-14(33)6-4-12)29-24(37)19(11-32)30-22(15)35/h3-6,9-10,17-19,27,32-33H,1-2,7-8,11H2,(H2,26,34)(H,28,36)(H,29,37)(H,30,35)/t17-,18-,19-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)CC2[CH]NCCCCNc3ccccc3[CH]NC[CH]N2
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
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 7
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 226.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 546.506 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.408
- 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 · 14728517