Molecule card · MolClass #28911
3716513
3716513: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3716513Antifungal Pump Inhibitors · compound_name3716513Mitochondrial Fusion · compound_name
- MolClass ID
- 28911
- InChIKey
- RWGMLJPFNBJBEV-HMMYKYKNSA-N
- Canonical SMILES
- CCN=C1CN2C(=O)c3c(csc3(N=C2(CN1(CC))))c4ccccc4
- Standard InChI
- InChI=1S/C19H20N4OS/c1-3-20-15-11-23-16(10-22(15)4-2)21-18-17(19(23)24)14(12-25-18)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3/b20-15+
- Stored Murcko scaffold
- N=1c2scc(-c3ccccc3)c2[CH]N4C1CN[CH]C4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.226
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 3716513
Mitochondrial Fusion
Dataset #19 · 3716513