Molecule card · MolClass #28054
26726148
26726148: 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
- 26726148Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28054
- InChIKey
- DQOUSLSVCJTTBK-ZCXUNETKSA-N
- Canonical SMILES
- NC(=O)CN2C(=O)C(c1ccccc12)=C5C(=O)N4N=C(Cc3ccccc3)C(=O)N=C4S5
- Standard InChI
- InChI=1S/C22H15N5O4S/c23-16(28)11-26-15-9-5-4-8-13(15)17(20(26)30)18-21(31)27-22(32-18)24-19(29)14(25-27)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,23,28)/b18-17-
- Stored Murcko scaffold
- [N]1[CH]C(=C2SC3=N[CH]C(=NN3[CH]2)Cc4ccccc4)c5ccccc15
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.375
- 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 · 26726148