Molecule card · MolClass #32445
26731543
26731543: 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
- 26731543Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32445
- InChIKey
- PAJLDRDTKYRKLG-ODCIPOBUSA-N
- Canonical SMILES
- COc1cc(ccc1(O))C=NN3C=Nc4c2c(C)cc(C)nc2sc4(C3(=O))
- Standard InChI
- InChI=1S/C19H16N4O3S/c1-10-6-11(2)22-18-15(10)16-17(27-18)19(25)23(9-20-16)21-8-12-4-5-13(24)14(7-12)26-3/h4-9,24H,1-3H3/b21-8+
- Stored Murcko scaffold
- n1cccc2c1sc3[CH]N(N=Cc4ccccc4)C=Nc32
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.539
- 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 · 26731543