Molecule card · MolClass #28728
14721610
14721610: 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
- 14721610Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28728
- InChIKey
- AUSJWSQEKKHMAL-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc2nc3c(cc2(CO1))c(N)c(C(=O)NCCO)s3)
- Standard InChI
- InChI=1S/C15H19N3O3S/c1-15(2)6-10-8(7-21-15)5-9-11(16)12(22-14(9)18-10)13(20)17-3-4-19/h5,19H,3-4,6-7,16H2,1-2H3,(H,17,20)
- Stored Murcko scaffold
- n1c2sccc2cc3c1CCOC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.412
- 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 · 14721610