Molecule card · MolClass #39406
3714497
3714497: 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
- 3714497Mitochondrial Fusion · compound_name
- MolClass ID
- 39406
- InChIKey
- HBLQWXLFRRAJPQ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCc5nc1ccccc1n5(Cc3nnc4CSc2ccccc2n34)
- Standard InChI
- InChI=1S/C21H21N5S/c1-2-3-12-19-22-15-8-4-5-9-16(15)25(19)13-20-23-24-21-14-27-18-11-7-6-10-17(18)26(20)21/h4-11H,2-3,12-14H2,1H3
- Stored Murcko scaffold
- n1nc(n-2c1CSc3ccccc32)Cn4cnc5ccccc54
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.649
- 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 · 3714497