Molecule card · MolClass #28011
51088940
51088940: 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
- 51088940Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28011
- InChIKey
- UAJSGUQVNZPOFS-UHFFFAOYSA-N
- Canonical SMILES
- CC=1C=CN2C(=O)N=C(N=C2(C=1))SCC(=O)NCc3ccccc3Cl
- Standard InChI
- InChI=1S/C17H15ClN4O2S/c1-11-6-7-22-14(8-11)20-16(21-17(22)24)25-10-15(23)19-9-12-4-2-3-5-13(12)18/h2-8H,9-10H2,1H3,(H,19,23)
- Stored Murcko scaffold
- N=1[CH]N2C=CC=CC2=NC1SC[CH]NCc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.846 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.936
- 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 · 51088940