Molecule card · MolClass #24524
3601-0233
3601-0233: 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
- 3601-0233Compound aggregation · compound_name7972445Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 24524
- InChIKey
- JYJNZKIFIWSZOD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)O)Sc4nc1c(C(=O)N(C)C(=O)N1(C))n4(Cc2cc3OCOc3(cc2Cl))
- Standard InChI
- InChI=1S/C18H17ClN4O6S/c1-8(16(25)26)30-17-20-14-13(15(24)22(3)18(27)21(14)2)23(17)6-9-4-11-12(5-10(9)19)29-7-28-11/h4-5,8H,6-7H2,1-3H3,(H,25,26)
- Stored Murcko scaffold
- n1cnc2ncn(c2c1)Cc3ccc4OCOc4c3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.871 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.83
- 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.
Compound aggregation
Dataset #16 · 3601-0233
Antifungal Pump Inhibitors
Dataset #18 · 7972445