Molecule card · MolClass #34770
26659568
26659568: 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
- 26659568Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34770
- InChIKey
- QSBIKLZVTIOBEG-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C=C(C(=O)O)C(=O)c1cnc(nc12)N3CCN(CC3)C(NC(=O)c4ccccc4)=S
- Standard InChI
- InChI=1S/C22H22N6O4S/c1-2-26-13-16(20(31)32)17(29)15-12-23-21(24-18(15)26)27-8-10-28(11-9-27)22(33)25-19(30)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,31,32)(H,25,30,33)
- Stored Murcko scaffold
- n1cc2[CH]C=CNc2nc1N3CCN([CH]N[CH]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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 151.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 466.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.683
- 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 · 26659568