Molecule card · MolClass #26850
865043
865043: 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
- 865043Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26850
- InChIKey
- PTJPHLOIVZIECA-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCc5c(C1)sc4c5(c(NCc2ccco2)nc3nnnn34)
- Standard InChI
- InChI=1S/C16H17N7OS/c1-2-22-6-5-11-12(9-22)25-15-13(11)14(17-8-10-4-3-7-24-10)18-16-19-20-21-23(15)16/h3-4,7H,2,5-6,8-9H2,1H3,(H,17,18,19,21)
- Stored Murcko scaffold
- n1nc2nc(NCc3occc3)c4c(sc5c4CCNC5)n2n1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.952
- 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 · 865043