Molecule card · MolClass #27824
24814958
24814958: 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
- 24814958Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27824
- InChIKey
- GAEWOOZKUROAPV-UHFFFAOYSA-M
- Canonical SMILES
- CCC(C)CN1C(C)=C2C(=O)N(N=C2(C=C1([O-])))c4nc3ccccc3s4
- Standard InChI
- InChI=1S/C19H20N4O2S/c1-4-11(2)10-22-12(3)17-14(9-16(22)24)21-23(18(17)25)19-20-13-7-5-6-8-15(13)26-19/h5-9,11,24H,4,10H2,1-3H3/p-1
- Stored Murcko scaffold
- n1c(sc2ccccc12)-n3nc4C=CNC=c4c3
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
- 6
- 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
- 100.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.247
- 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 · 24814958