Molecule card · MolClass #45860
24812638
24812638: 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
- 24812638Mitochondrial Fusion · compound_name
- MolClass ID
- 45860
- InChIKey
- ZBFWDKWIDGJMJB-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c3nccnc3(NC(N2(Cc1ccccc1))=S)
- Standard InChI
- InChI=1S/C13H10N4OS/c18-12-10-11(15-7-6-14-10)16-13(19)17(12)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16,19)
- Stored Murcko scaffold
- n1ccnc2N[CH]N([CH]c12)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.
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.538
- 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 · 24812638