Molecule card · MolClass #40902
16952777
16952777: 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
- 16952777Mitochondrial Fusion · compound_name
- MolClass ID
- 40902
- InChIKey
- QAPMBUJIRRZXSL-GHRIWEEISA-N
- Canonical SMILES
- CC3=C(NC(=O)C(C#N)=CC1CC=CCC1)C(=O)N(c2ccccc2)N3(C)
- Standard InChI
- InChI=1S/C21H22N4O2/c1-15-19(21(27)25(24(15)2)18-11-7-4-8-12-18)23-20(26)17(14-22)13-16-9-5-3-6-10-16/h3-5,7-8,11-13,16H,6,9-10H2,1-2H3,(H,23,26)/b17-13+
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C(=CN2)N[CH]C=CC3CC=CCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.605
- 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 · 16952777