Molecule card · MolClass #38693
4251020
4251020: 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
- 4251020Mitochondrial Fusion · compound_name
- MolClass ID
- 38693
- InChIKey
- QROOHCCIKGFUNB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CN2C(=O)C=3NC(=O)C(C)OC=3(c1ccccc12)
- Standard InChI
- InChI=1S/C16H18N2O3/c1-9(2)8-18-12-7-5-4-6-11(12)14-13(16(18)20)17-15(19)10(3)21-14/h4-7,9-10H,8H2,1-3H3,(H,17,19)
- Stored Murcko scaffold
- n1cc2N[CH]COc2c3ccccc13
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.
- 4247805#29501
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
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.699
- 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 · 4251020