Molecule card · MolClass #41715
17409400
17409400: 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
- 17409400Mitochondrial Fusion · compound_name
- MolClass ID
- 41715
- InChIKey
- AMKSEQRSVGCQSM-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C=C(NC(=O)N2(Cc1ccccc1))C(=O)Nc3c(cccc3Cl)Cl
- Standard InChI
- InChI=1S/C18H13Cl2N3O3/c19-12-7-4-8-13(20)16(12)22-17(25)14-9-15(24)23(18(26)21-14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,21,26)(H,22,25)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2=C[CH]N([CH]N2)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.
No other molecules currently have this stored scaffold.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.205
- 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 · 17409400