Molecule card · MolClass #38129
22401948
22401948: 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
- 22401948Mitochondrial Fusion · compound_name
- MolClass ID
- 38129
- InChIKey
- BRCQJROTFPKKLY-UHFFFAOYSA-N
- Canonical SMILES
- CC3=C(NN=C1C(=O)NC(NC1(=O))=S)C(=O)N(c2ccccc2)N3(C)
- Standard InChI
- InChI=1S/C15H14N6O3S/c1-8-10(18-19-11-12(22)16-15(25)17-13(11)23)14(24)21(20(8)2)9-6-4-3-5-7-9/h3-7,18H,1-2H3,(H2,16,17,22,23,25)
- Stored Murcko scaffold
- N(NC1=CNN([CH]1)c2ccccc2)=C3[CH]N[CH]N[CH]3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.103
- 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 · 22401948