Molecule card · MolClass #36158
24824826
24824826: 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
- 24824826Mitochondrial Fusion · compound_name
- MolClass ID
- 36158
- InChIKey
- BYYFKAJSTZBQDN-AATRIKPKSA-N
- Canonical SMILES
- Cc2cc(O)ccc2(NC=Cc1c(C#N)c(ns1)SC)
- Standard InChI
- InChI=1S/C14H13N3OS2/c1-9-7-10(18)3-4-12(9)16-6-5-13-11(8-15)14(19-2)17-20-13/h3-7,16,18H,1-2H3/b6-5+
- Stored Murcko scaffold
- n1sc(cc1)C=CNc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.579
- 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 · 24824826