Molecule card · MolClass #42508
24800684
24800684: 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
- 24800684Mitochondrial Fusion · compound_name
- MolClass ID
- 42508
- InChIKey
- GBTPCZWXFLQPEI-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCN1CCN(CC1(CCO))Cc2cnc(C)s2
- Standard InChI
- InChI=1S/C16H29N3OS/c1-13(2)4-6-19-8-7-18(11-15(19)5-9-20)12-16-10-17-14(3)21-16/h10,13,15,20H,4-9,11-12H2,1-3H3
- Stored Murcko scaffold
- n1csc(c1)CN2CCNCC2
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.
- 24780064#38301
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
- 67.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.488 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.016
- 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 · 24800684