Molecule card · MolClass #48009
14746589
14746589: 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
- 14746589Mitochondrial Fusion · compound_name
- MolClass ID
- 48009
- InChIKey
- YTBRWANNDBVJEW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1ccc2ccccc2(c1))Nn3cnnc3
- Standard InChI
- InChI=1S/C14H12N4OS/c19-14(17-18-9-15-16-10-18)8-20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10H,8H2,(H,17,19)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]CSc2ccc3ccccc3c2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.515
- 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 · 14746589