Molecule card · MolClass #31244
24788782
24788782: 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
- 24788782Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31244
- InChIKey
- OWJDEXJMHRUAKK-ORWRBEDVSA-N
- Canonical SMILES
- O=C(CSc1nnc(O)nc1(O))NN=CC=Cc2ccccc2
- Standard InChI
- InChI=1S/C14H13N5O3S/c20-11(9-23-13-12(21)16-14(22)19-18-13)17-15-8-4-7-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,20)(H2,16,19,21,22)/b7-4-,15-8+
- Stored Murcko scaffold
- n1nc(SC[CH]NN=CC=Cc2ccccc2)cnc1
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.
- 1947842#14984
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.12
- 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 · 24788782