Molecule card · MolClass #41138
4250172
4250172: 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
- 4250172Mitochondrial Fusion · compound_name
- MolClass ID
- 41138
- InChIKey
- VSKVLODJVCSHEZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C3CC(=O)NC=2CCCC(=O)C=23
- Standard InChI
- InChI=1S/C16H17NO3/c1-20-11-5-2-4-10(8-11)12-9-15(19)17-13-6-3-7-14(18)16(12)13/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,17,19)
- Stored Murcko scaffold
- c1ccc(cc1)C2C=3[CH]CCCC3N[CH]C2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.877
- 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 · 4250172