Molecule card · MolClass #30812
14742101
14742101: 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
- 14742101Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30812
- InChIKey
- MDKWQOMHWROFIK-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)n2cc(c1ccccc12)C(C[N+](=O)[O-])SCCN
- Standard InChI
- InChI=1S/C14H17N3O3S/c1-10(18)16-8-12(11-4-2-3-5-13(11)16)14(9-17(19)20)21-7-6-15/h2-5,8,14H,6-7,9,15H2,1H3
- Stored Murcko scaffold
- [N]1C=Cc2ccccc12
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.236
- 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 · 14742101