Molecule card · MolClass #48347
4257300
4257300: 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
- 4257300Mitochondrial Fusion · compound_name
- MolClass ID
- 48347
- InChIKey
- PAOLMFBRXWKLAD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccnc1)c2cnn3cccnc23
- Standard InChI
- InChI=1S/C12H9N5O/c18-12(16-9-3-1-4-13-7-9)10-8-15-17-6-2-5-14-11(10)17/h1-8H,(H,16,18)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]c2cnn3cccnc23
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.233 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.176
- 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 · 4257300