Molecule card · MolClass #30847
24824482
24824482: 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
- 24824482Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30847
- InChIKey
- UHNUBJCDTQZKAY-KAMYIIQDSA-N
- Canonical SMILES
- O=C2CSC(=Nn1cnnc1)N2c3ccccc3
- Standard InChI
- InChI=1S/C11H9N5OS/c17-10-6-18-11(14-15-7-12-13-8-15)16(10)9-4-2-1-3-5-9/h1-5,7-8H,6H2/b14-11-
- Stored Murcko scaffold
- n1ncn(N=C2SC[CH]N2c3ccccc3)c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.26
- 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 · 24824482