Molecule card · MolClass #32870
3711368
3711368: 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
- 3711368Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32870
- InChIKey
- MTCKJVGBXMIOSA-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccccc4(Nc3nc(N)nc(CSc2nnc(Cc1csc(C)n1)o2)n3)
- Standard InChI
- InChI=1S/C18H18N8OS2/c1-10-5-3-4-6-13(10)21-17-23-14(22-16(19)24-17)9-29-18-26-25-15(27-18)7-12-8-28-11(2)20-12/h3-6,8H,7,9H2,1-2H3,(H3,19,21,22,23,24)
- Stored Murcko scaffold
- n1nc(oc1SCc2ncnc(n2)Nc3ccccc3)Cc4ncsc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 182.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.521 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.699
- 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 · 3711368