Molecule card · MolClass #34157
57266081
57266081: 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
- 57266081Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34157
- InChIKey
- SWVPTCWUNNAPNP-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CN3N=C(C(=O)Nc2nnc(C1CC1)s2)c4ccccc4(C3(=O))
- Standard InChI
- InChI=1S/C18H19N5O2S/c1-10(2)9-23-17(25)13-6-4-3-5-12(13)14(22-23)15(24)19-18-21-20-16(26-18)11-7-8-11/h3-6,10-11H,7-9H2,1-2H3,(H,19,21,24)
- 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.
- 26670141#32038
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.549
- 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 · 57266081