Molecule card · MolClass #34323
49716138
49716138: 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
- 49716138Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34323
- InChIKey
- OUQGVOXGDLXHCF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)C4=CC=2C(=O)N5C=CC=CC5(=NC=2N(CCc3ccccc3)C4(=N))
- Standard InChI
- InChI=1S/C26H22N4O3S/c1-18-10-12-20(13-11-18)34(32,33)22-17-21-25(28-23-9-5-6-15-29(23)26(21)31)30(24(22)27)16-14-19-7-3-2-4-8-19/h2-13,15,17,27H,14,16H2,1H3
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=3C=C(Sc4ccccc4)[CH]N(C13)CCc5ccccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.545 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.792
- 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 · 49716138