Molecule card · MolClass #43937
24785212
24785212: 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
- 24785212Mitochondrial Fusion · compound_name
- MolClass ID
- 43937
- InChIKey
- HJKCPMKJPILODA-UHFFFAOYSA-N
- Canonical SMILES
- CCC3C(=O)NCCN3(Cc1nc(oc1(C))c2ccc(C)s2)
- Standard InChI
- InChI=1S/C16H21N3O2S/c1-4-13-15(20)17-7-8-19(13)9-12-11(3)21-16(18-12)14-6-5-10(2)22-14/h5-6,13H,4,7-9H2,1-3H3,(H,17,20)
- Stored Murcko scaffold
- n1c(occ1CN2C[CH]NCC2)-c3sccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.875
- 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 · 24785212