Molecule card · MolClass #44573
4260681
4260681: 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
- 4260681Mitochondrial Fusion · compound_name
- MolClass ID
- 44573
- InChIKey
- MHSMCTLNHJGCQA-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C=2C(=O)OC(C)=CC=2(NCCc1ccccc1)
- Standard InChI
- InChI=1S/C16H17NO3/c1-11-10-14(15(12(2)18)16(19)20-11)17-9-8-13-6-4-3-5-7-13/h3-7,10,17H,8-9H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C=C(C=C1)NCCc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- 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
- 2.717
- 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 · 4260681