Molecule card · MolClass #50257
22401306
22401306: 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
- 22401306Mitochondrial Fusion · compound_name
- MolClass ID
- 50257
- InChIKey
- PKDSYIXVOISCLL-DHZHZOJOSA-N
- Canonical SMILES
- O=C3NC(N(C1CC1)C(=O)C3(=CNNc2ccccc2))=S
- Standard InChI
- InChI=1S/C14H14N4O2S/c19-12-11(8-15-17-9-4-2-1-3-5-9)13(20)18(10-6-7-10)14(21)16-12/h1-5,8,10,15,17H,6-7H2,(H,16,19,21)/b11-8+
- Stored Murcko scaffold
- c1ccc(cc1)NNC=C2[CH]N[CH]N([CH]2)C3CC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.552
- 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 · 22401306