Molecule card · MolClass #46983
24823867
24823867: 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
- 24823867Mitochondrial Fusion · compound_name
- MolClass ID
- 46983
- InChIKey
- VIQYCATYUJQXPX-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(NC(=O)Cn2nnc(C(=O)NCc1ccco1)c2(N))
- Standard InChI
- InChI=1S/C17H18N6O3/c1-11-5-2-3-7-13(11)20-14(24)10-23-16(18)15(21-22-23)17(25)19-9-12-6-4-8-26-12/h2-8H,9-10,18H2,1H3,(H,19,25)(H,20,24)
- Stored Murcko scaffold
- n1nn(cc1[CH]NCc2occc2)C[CH]Nc3ccccc3
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.
- 14737805#48657
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.853
- 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 · 24823867