Molecule card · MolClass #27830
17513219
17513219: 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
- 17513219Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27830
- InChIKey
- GVRFPXWLYUSTFH-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2nc(ccc2(c1))c5nnc(n5(c3ccc4ncccc4(c3)))S
- Standard InChI
- InChI=1S/C20H13N5S/c26-20-24-23-19(18-9-7-13-4-1-2-6-17(13)22-18)25(20)15-8-10-16-14(12-15)5-3-11-21-16/h1-12H,(H,24,26)
- Stored Murcko scaffold
- n1nc(-c2nc3ccccc3cc2)n(c1)-c4ccc5ncccc5c4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.555
- 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 · 17513219