Molecule card · MolClass #31268
22412941
22412941: 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
- 22412941Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31268
- InChIKey
- WEAMOXADQSTYSS-XDJHFCHBSA-N
- Canonical SMILES
- CNC(NN=C4C1CN2CCN(C1)CC4(C2)(c3ccccc3))=S
- Standard InChI
- InChI=1S/C17H23N5S/c1-18-16(23)20-19-15-13-9-21-7-8-22(10-13)12-17(15,11-21)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H2,18,20,23)/b19-15+
- Stored Murcko scaffold
- c1ccc(cc1)C23[CH]C4CN(CCN(C4)C2)C3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.648
- 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 · 22412941