Molecule card · MolClass #30308
17509847
17509847: 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
- 17509847Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30308
- InChIKey
- BGHUONGYAOZKSV-QGOAFFKASA-N
- Canonical SMILES
- COc1ccc(cc1)Sc4ccc(C=C3C(=O)NN(c2ccccc2)C3(=O))o4
- Standard InChI
- InChI=1S/C21H16N2O4S/c1-26-15-7-10-17(11-8-15)28-19-12-9-16(27-19)13-18-20(24)22-23(21(18)25)14-5-3-2-4-6-14/h2-13H,1H3,(H,22,24)/b18-13+
- Stored Murcko scaffold
- o1c(Sc2ccccc2)ccc1C=C3[CH]NN([CH]3)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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.899
- 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 · 17509847