Molecule card · MolClass #34628
24815568
24815568: 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
- 24815568Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34628
- InChIKey
- AGQODTQVNNSJQQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3ccccc3(NC(=O)CSc1ccc(nn1)c2cccnc2)
- Standard InChI
- InChI=1S/C20H18N4O3S/c1-2-27-20(26)15-7-3-4-8-17(15)22-18(25)13-28-19-10-9-16(23-24-19)14-6-5-11-21-12-14/h3-12H,2,13H2,1H3,(H,22,25)
- Stored Murcko scaffold
- n1cccc(c1)-c2nnc(SC[CH]Nc3ccccc3)cc2
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.809
- 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 · 24815568