Molecule card · MolClass #51252
17388402
17388402: 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
- 17388402Mitochondrial Fusion · compound_name
- MolClass ID
- 51252
- InChIKey
- LWYDPGRQTYLOHQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(cccc1Cl)NC(=O)C3C(=N)C(=C(Nc2ccccc2)S3)c5nc4ccccc4s5
- Standard InChI
- InChI=1S/C25H19ClN4OS2/c1-14-16(26)10-7-12-17(14)29-23(31)22-21(27)20(24(33-22)28-15-8-3-2-4-9-15)25-30-18-11-5-6-13-19(18)32-25/h2-13,22,27-28H,1H3,(H,29,31)
- Stored Murcko scaffold
- n1c(sc2ccccc12)C=3[CH]C(SC3Nc4ccccc4)[CH]Nc5ccccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 491.031 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.876
- 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 · 17388402