Molecule card · MolClass #39530
24799706
24799706: 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
- 24799706Mitochondrial Fusion · compound_name
- MolClass ID
- 39530
- InChIKey
- VTGKMZGDDYYWCC-NSHDSACASA-N
- Canonical SMILES
- Cc1ccsc1c3nc(CN2CCN(C)C(=O)C2(C))c(C)o3
- Standard InChI
- InChI=1S/C16H21N3O2S/c1-10-5-8-22-14(10)15-17-13(12(3)21-15)9-19-7-6-18(4)16(20)11(19)2/h5,8,11H,6-7,9H2,1-4H3/t11-/m0/s1
- Stored Murcko scaffold
- [N]1[CH]CN(Cc2nc(oc2)-c3sccc3)CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.989
- 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 · 24799706