Molecule card · MolClass #45031
14721730
14721730: 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
- 14721730Mitochondrial Fusion · compound_name
- MolClass ID
- 45031
- InChIKey
- KPRMUMMTTWEGJX-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(OC)c1(OC))C3C4=C(O)OCC4(=Nc2ccccc2S3)
- Standard InChI
- InChI=1S/C20H19NO5S/c1-23-14-8-11(9-15(24-2)18(14)25-3)19-17-13(10-26-20(17)22)21-12-6-4-5-7-16(12)27-19/h4-9,19,22H,10H2,1-3H3
- Stored Murcko scaffold
- N=1c2ccccc2SC(c3ccccc3)C4=COCC14
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.
- 14726756#41592
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.751
- 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 · 14721730