Molecule card · MolClass #39213
3712788
3712788: 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
- 3712788Mitochondrial Fusion · compound_name
- MolClass ID
- 39213
- InChIKey
- VFGVRJGDPRPMNE-UHFFFAOYSA-N
- Canonical SMILES
- NC1=C(C(=O)CN1(CCCO))c3nc2ccccc2s3
- Standard InChI
- InChI=1S/C14H15N3O2S/c15-13-12(10(19)8-17(13)6-3-7-18)14-16-9-4-1-2-5-11(9)20-14/h1-2,4-5,18H,3,6-8,15H2
- Stored Murcko scaffold
- n1c(sc2ccccc12)C3=CNC[CH]3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.058
- 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 · 3712788