Molecule card · MolClass #47594
14733050
14733050: 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
- 14733050Mitochondrial Fusion · compound_name
- MolClass ID
- 47594
- InChIKey
- HXKDPAQVHOEUNL-NVNXTCNLSA-N
- Canonical SMILES
- CCOC(=O)C=C(NC(=O)Nc1ccc(cc1Cl)Cl)NN(C)c2ncc(cc2Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C19H17Cl3F3N5O3/c1-3-33-16(31)8-15(28-18(32)27-14-5-4-11(20)7-12(14)21)29-30(2)17-13(22)6-10(9-26-17)19(23,24)25/h4-9,29H,3H2,1-2H3,(H2,27,28,32)/b15-8-
- Stored Murcko scaffold
- n1ccccc1NN[CH]N[CH]Nc2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 526.725 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.343
- 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 · 14733050