Molecule card · MolClass #44566
14726315
14726315: 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
- 14726315Mitochondrial Fusion · compound_name
- MolClass ID
- 44566
- InChIKey
- PUFKVSBHZNEZAP-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C3CC(=O)n2c4ccccc4(nc2S3)
- Standard InChI
- InChI=1S/C18H16N2O3S/c1-22-14-8-7-11(9-15(14)23-2)16-10-17(21)20-13-6-4-3-5-12(13)19-18(20)24-16/h3-9,16H,10H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2n3[CH]CC(Sc13)c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.546
- 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 · 14726315