Molecule card · MolClass #40605
17408280
17408280: 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
- 17408280Mitochondrial Fusion · compound_name
- MolClass ID
- 40605
- InChIKey
- KJPZWSXGRTVJKL-VOTSOKGWSA-N
- Canonical SMILES
- O=C(C=Cc1ccccc1)Nn2cnnc2
- Standard InChI
- InChI=1S/C11H10N4O/c16-11(14-15-8-12-13-9-15)7-6-10-4-2-1-3-5-10/h1-9H,(H,14,16)/b7-6+
- Stored Murcko scaffold
- n1ncn(c1)N[CH]C=Cc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.224 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.277
- 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 · 17408280