Molecule card · MolClass #32750
24806178
24806178: 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
- 24806178Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32750
- InChIKey
- NXQYJFFFOCXEOM-UHFFFAOYSA-N
- Canonical SMILES
- OCCCc2nnc(n2(c1ccccc1))S
- Standard InChI
- InChI=1S/C11H13N3OS/c15-8-4-7-10-12-13-11(16)14(10)9-5-2-1-3-6-9/h1-3,5-6,15H,4,7-8H2,(H,13,16)
- Stored Murcko scaffold
- n1ncn(c1)-c2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.022
- 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 · 24806178