Molecule card · MolClass #48750
17513281
17513281: 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
- 17513281Mitochondrial Fusion · compound_name
- MolClass ID
- 48750
- InChIKey
- TZUMQNBSHKBLOM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CC2(C)(OC(=NN2(C(C)=O))c3ccc(C)cc3)
- Standard InChI
- InChI=1S/C20H22N2O3/c1-14-5-9-17(10-6-14)19-21-22(15(2)23)20(3,25-19)13-16-7-11-18(24-4)12-8-16/h5-12H,13H2,1-4H3
- Stored Murcko scaffold
- N=1[N]C(OC1c2ccccc2)Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.012
- 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 · 17513281