Molecule card · MolClass #31870
51086555
51086555: 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
- 51086555Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31870
- InChIKey
- PDEUWAIKAHOFRO-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CN1C(=O)C(=CN=C1S2)C(=O)N3CCN(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C18H18N4O2S/c1-13-12-22-17(24)15(11-19-18(22)25-13)16(23)21-9-7-20(8-10-21)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3
- Stored Murcko scaffold
- N=1C=C([CH]N2C=CSC12)[CH]N3CCN(c4ccccc4)CC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.142
- 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 · 51086555