Molecule card · MolClass #30256
24792473
24792473: 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
- 24792473Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30256
- InChIKey
- BIFRHHQKSGTYHJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(O)C#Cc1ccc(C(=O)NC(CCCNC(N)=O)C(=O)O)s1
- Standard InChI
- InChI=1S/C16H21N3O5S/c1-16(2,24)8-7-10-5-6-12(25-10)13(20)19-11(14(21)22)4-3-9-18-15(17)23/h5-6,11,24H,3-4,9H2,1-2H3,(H,19,20)(H,21,22)(H3,17,18,23)
- Stored Murcko scaffold
- s1cccc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 169.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.744
- 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 · 24792473