Molecule card · MolClass #28892
57256296
57256296: 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
- 57256296Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28892
- InChIKey
- YYDGUXIKQWLPPV-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C3=NN=C2N(N=C(SCC(=O)NCc1ccco1)S2)C3(=O)
- Standard InChI
- InChI=1S/C15H17N5O3S2/c1-15(2,3)11-12(22)20-13(18-17-11)25-14(19-20)24-8-10(21)16-7-9-5-4-6-23-9/h4-6H,7-8H2,1-3H3,(H,16,21)
- Stored Murcko scaffold
- N=1N=C2SC(=NN2[CH]C1)SC[CH]NCc3occc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.76
- 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 · 57256296