Molecule card · MolClass #28868
22403576
22403576: 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
- 22403576Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28868
- InChIKey
- NBQHSULBLDPIBS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccn3c(c1)nc(C)c3(c2nnc(n2(C))S)
- Standard InChI
- InChI=1S/C12H13N5S/c1-7-4-5-17-9(6-7)13-8(2)10(17)11-14-15-12(18)16(11)3/h4-6H,1-3H3,(H,15,18)
- Stored Murcko scaffold
- n1nc([nH]c1)-c2cnc3ccccn32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.357
- 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 · 22403576