Molecule card · MolClass #32518
3711250
3711250: 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
- 3711250Antifungal Pump Inhibitors · compound_name3711250Mitochondrial Fusion · compound_name
- MolClass ID
- 32518
- InChIKey
- JDCQTYITXUSUFP-UHFFFAOYSA-N
- Canonical SMILES
- CN2c1ccccc1C(O)(C2(=O))c3c(nc(N)s3)c4ccccc4
- Standard InChI
- InChI=1S/C18H15N3O2S/c1-21-13-10-6-5-9-12(13)18(23,16(21)22)15-14(20-17(19)24-15)11-7-3-2-4-8-11/h2-10,23H,1H3,(H2,19,20)
- Stored Murcko scaffold
- n1csc(c1-c2ccccc2)C3[CH][N]c4ccccc43
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.974
- 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 · 3711250
Mitochondrial Fusion
Dataset #19 · 3711250