Molecule card · MolClass #33902
57260020
57260020: 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
- 57260020Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33902
- InChIKey
- BEAGQVUYTWVASK-UHFFFAOYSA-N
- Canonical SMILES
- CCc3cc(C(=O)NN2C(=O)NC1(CCCCC1)C2(=O))sc3(C)
- Standard InChI
- InChI=1S/C16H21N3O3S/c1-3-11-9-12(23-10(11)2)13(20)18-19-14(21)16(17-15(19)22)7-5-4-6-8-16/h9H,3-8H2,1-2H3,(H,17,22)(H,18,20)
- Stored Murcko scaffold
- s1cccc1[CH]NN2[CH]NC3([CH]2)CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.597
- 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 · 57260020