Molecule card · MolClass #47495
22409955
22409955: 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
- 22409955Mitochondrial Fusion · compound_name
- MolClass ID
- 47495
- InChIKey
- RTJXYOVVCJGXCS-RGJFUNKGSA-N
- Canonical SMILES
- CC3=CSC(=NN=Cc1ccc(O)cc1)N3(Cc2ccco2)
- Standard InChI
- InChI=1S/C16H15N3O2S/c1-12-11-22-16(19(12)10-15-3-2-8-21-15)18-17-9-13-4-6-14(20)7-5-13/h2-9,11,20H,10H2,1H3/b17-9+,18-16-
- Stored Murcko scaffold
- N(N=C1SC=CN1Cc2occc2)=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.
- 17515323#32628
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.397
- 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 · 22409955