Molecule card · MolClass #40853
4259323
4259323: 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
- 4259323Mitochondrial Fusion · compound_name
- MolClass ID
- 40853
- InChIKey
- IFMMOXAOOLIMIV-UHFFFAOYSA-N
- Canonical SMILES
- O=C3Nc1ccccc1C3(O)(Cc2ccncc2)
- Standard InChI
- InChI=1S/C14H12N2O2/c17-13-14(18,9-10-5-7-15-8-6-10)11-3-1-2-4-12(11)16-13/h1-8,18H,9H2,(H,16,17)
- Stored Murcko scaffold
- n1ccc(cc1)CC2[CH]Nc3ccccc32
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.
- 4261791#42264
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.357
- 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 · 4259323