Molecule card · MolClass #46581
3714233
3714233: 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
- 3714233Mitochondrial Fusion · compound_name
- MolClass ID
- 46581
- InChIKey
- QHXRYVFULKMUBQ-RIYZIHGNSA-N
- Canonical SMILES
- c1ccc(cc1)CCC=Nn2cnnc2
- Standard InChI
- InChI=1S/C11H12N4/c1-2-5-11(6-3-1)7-4-8-14-15-9-12-13-10-15/h1-3,5-6,8-10H,4,7H2/b14-8+
- Stored Murcko scaffold
- n1ncn(N=CCCc2ccccc2)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 200.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.291
- 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 · 3714233