Molecule card · MolClass #32146
7965811
7965811: 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
- 7965811Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32146
- InChIKey
- QQINSVUBRYKWKV-UHFFFAOYSA-N
- Canonical SMILES
- CCSc2nnc3c1ccccc1N(C(C)=O)C(Oc3(n2))c4ccc(cc4)C(=O)O
- Standard InChI
- InChI=1S/C21H18N4O4S/c1-3-30-21-22-18-17(23-24-21)15-6-4-5-7-16(15)25(12(2)26)19(29-18)13-8-10-14(11-9-13)20(27)28/h4-11,19H,3H2,1-2H3,(H,27,28)
- Stored Murcko scaffold
- n1nc-2c(nc1)OC([N]c3ccccc32)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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.511
- 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 · 7965811