Molecule card · MolClass #34654
24808973
24808973: 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
- 24808973Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34654
- InChIKey
- SXBQYNMIGKPEMS-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(NC(Nc1ccccc1)=S)c(c2)OC
- Standard InChI
- InChI=1S/C15H16N2O2S/c1-18-12-8-9-13(14(10-12)19-2)17-15(20)16-11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,16,17,20)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]Nc2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.087
- 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 · 24808973