Molecule card · MolClass #30436
57260278
57260278: 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
- 57260278Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30436
- InChIKey
- ALQOAMHGDVAJON-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc2cnn(Cc1ccccc1)c2)C(=O)CNC3=NS(=O)(=O)c4ccccc34
- Standard InChI
- InChI=1S/C21H21N5O3S/c1-25(13-17-11-23-26(15-17)14-16-7-3-2-4-8-16)20(27)12-22-21-18-9-5-6-10-19(18)30(28,29)24-21/h2-11,15H,12-14H2,1H3,(H,22,24)
- Stored Murcko scaffold
- n1sc2ccccc2c1NC[CH][N]Cc3cnn(c3)Cc4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.352
- 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 · 57260278