Molecule card · MolClass #44568
22402231
22402231: 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
- 22402231Mitochondrial Fusion · compound_name
- MolClass ID
- 44568
- InChIKey
- YKPOUUHMBHFVLB-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc3c(N)c(C(=O)C1CC1)sc3(Nc2ccccc2)
- Standard InChI
- InChI=1S/C15H13N3OS/c16-8-11-12(17)14(13(19)9-6-7-9)20-15(11)18-10-4-2-1-3-5-10/h1-5,9,18H,6-7,17H2
- Stored Murcko scaffold
- s1c(ccc1Nc2ccccc2)[CH]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
- 4
- 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
- 107.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.949
- 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 · 22402231