Molecule card · MolClass #30195
17505768
17505768: 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
- 17505768Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30195
- InChIKey
- XHBITWULKPSTLW-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4ccccc4(C=NN3(Cc1nnc(n1c2ccccc2Cl)S))
- Standard InChI
- InChI=1S/C17H12ClN5OS/c18-13-7-3-4-8-14(13)23-15(20-21-17(23)25)10-22-16(24)12-6-2-1-5-11(12)9-19-22/h1-9H,10H2,(H,21,25)
- Stored Murcko scaffold
- n1nc(n(c1)-c2ccccc2)CN3N=Cc4ccccc4[CH]3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.83 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.493
- 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 · 17505768