Molecule card · MolClass #40136
7972663
7972663: 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
- 7972663Mitochondrial Fusion · compound_name
- MolClass ID
- 40136
- InChIKey
- PRXDPAKMTIOWTK-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSC2=NC(N)=C(C#N)C1(CCCCC1)C2(C(N)=O)
- Standard InChI
- InChI=1S/C15H20N4OS/c1-2-8-21-14-11(13(18)20)15(6-4-3-5-7-15)10(9-16)12(17)19-14/h2,11H,1,3-8,17H2,(H2,18,20)
- Stored Murcko scaffold
- N=1C=CC2(CC1)CCCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.779
- 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 · 7972663