Molecule card · MolClass #30882
3715627
3715627: 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
- 3715627Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30882
- InChIKey
- QLRVSADJZREDAU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCN2N=Nc1ccccc1C2(=O))c3ccc4ncsc4(c3)
- Standard InChI
- InChI=1S/C16H10N4O3S/c21-15-11-3-1-2-4-12(11)18-19-20(15)9-23-16(22)10-5-6-13-14(7-10)24-8-17-13/h1-8H,9H2
- Stored Murcko scaffold
- N1=NN([CH]c2ccccc12)CO[CH]c3ccc4ncsc4c3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.658
- 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 · 3715627