Molecule card · MolClass #36554
845570
845570: 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
- 845570Mitochondrial Fusion · compound_name
- MolClass ID
- 36554
- InChIKey
- NQAWQTUJTNVDCW-UHFFFAOYSA-N
- Canonical SMILES
- NC3=NC=1CCCCC=1C2(CCCCC2)S3
- Standard InChI
- InChI=1S/C13H20N2S/c14-12-15-11-7-3-2-6-10(11)13(16-12)8-4-1-5-9-13/h1-9H2,(H2,14,15)
- Stored Murcko scaffold
- N1=CSC2(C3=C1CCCC3)CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.986
- 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 · 845570