Molecule card · MolClass #32038
26670141
26670141: 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
- 26670141Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32038
- InChIKey
- GDWYFWSCTLYTJM-UHFFFAOYSA-N
- Canonical SMILES
- Oc3nnc(C(=O)Nc2nnc(C1CC1)s2)c4ccccc34
- Standard InChI
- InChI=1S/C14H11N5O2S/c20-11-9-4-2-1-3-8(9)10(16-17-11)12(21)15-14-19-18-13(22-14)7-5-6-7/h1-4,7H,5-6H2,(H,17,20)(H,15,19,21)
- Stored Murcko scaffold
- n1nc([CH]Nc2nnc(s2)C3CC3)c4ccccc4c1
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.
- 57266081#34157
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 129.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.304
- 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 · 26670141