Molecule card · MolClass #41036
24781344
24781344: 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
- 24781344Mitochondrial Fusion · compound_name
- MolClass ID
- 41036
- InChIKey
- KHVNTRNBEHYNMS-RQZCQDPDSA-N
- Canonical SMILES
- CC=2C=C(C)N(N=Cc1ccc(O)cc1)C(=O)C=2(C#N)
- Standard InChI
- InChI=1S/C15H13N3O2/c1-10-7-11(2)18(15(20)14(10)8-16)17-9-12-3-5-13(19)6-4-12/h3-7,9,19H,1-2H3/b17-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2[CH]C=CC=C2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.211
- 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 · 24781344