Molecule card · MolClass #32672
17412618
17412618: 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
- 17412618Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32672
- InChIKey
- JZNQMJPTPNEBMF-UHFFFAOYSA-N
- Canonical SMILES
- O=C1Oc4ccccc4(C=C1c3csc(NN=C2CCCCC2)n3)
- Standard InChI
- InChI=1S/C18H17N3O2S/c22-17-14(10-12-6-4-5-9-16(12)23-17)15-11-24-18(19-15)21-20-13-7-2-1-3-8-13/h4-6,9-11H,1-3,7-8H2,(H,19,21)
- Stored Murcko scaffold
- N(Nc1nc(cs1)C=2[CH]Oc3ccccc3C2)=C4CCCCC4
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
- 4
- 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
- 91.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.049
- 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 · 17412618