Molecule card · MolClass #45061
14729963
14729963: 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
- 14729963Mitochondrial Fusion · compound_name
- MolClass ID
- 45061
- InChIKey
- QDMPSMVTOCCVGU-UHFFFAOYSA-N
- Canonical SMILES
- N#CCSc3c(c1ccccc1)c(NC(=O)Cc2ccccc2)c(C#N)s3
- Standard InChI
- InChI=1S/C21H15N3OS2/c22-11-12-26-21-19(16-9-5-2-6-10-16)20(17(14-23)27-21)24-18(25)13-15-7-3-1-4-8-15/h1-10H,12-13H2,(H,24,25)
- Stored Murcko scaffold
- s1cc(N[CH]Cc2ccccc2)c(c1)-c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.368
- 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 · 14729963