Molecule card · MolClass #31893
56319455
56319455: 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
- 56319455Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31893
- InChIKey
- XDNQLDSRQORBNM-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)NCC1CCCO1)SC3=NN(c2ccc(cc2)Cl)C(=S)S3
- Standard InChI
- InChI=1S/C16H18ClN3O2S3/c1-10(14(21)18-9-13-3-2-8-22-13)24-15-19-20(16(23)25-15)12-6-4-11(17)5-7-12/h4-7,10,13H,2-3,8-9H2,1H3,(H,18,21)
- Stored Murcko scaffold
- N1=C(S[CH]N1c2ccccc2)SC[CH]NCC3OCCC3
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
- 5
- 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
- 136.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.985 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.975
- 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 · 56319455