Molecule card · MolClass #31354
17385965
17385965: 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
- 17385965Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31354
- InChIKey
- KPIPVZPBLFGGNR-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccnc(n1)SCN3N=Nc2ccccc2C3(=O)
- Standard InChI
- InChI=1S/C12H9N5O2S/c18-10-5-6-13-12(14-10)20-7-17-11(19)8-3-1-2-4-9(8)15-16-17/h1-6H,7H2,(H,13,14,18)
- Stored Murcko scaffold
- N1=NN([CH]c2ccccc12)CSc3ncccn3
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.
- 3711794#45617
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.105
- 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 · 17385965