Molecule card · MolClass #33513
17387655
17387655: 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
- 17387655Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33513
- InChIKey
- NGDAURFCZOIWTB-POHAHGRESA-N
- Canonical SMILES
- O=C3N=C1N(CCS1)C3(=Cc2c(cccc2Cl)Cl)
- Standard InChI
- InChI=1S/C12H8Cl2N2OS/c13-8-2-1-3-9(14)7(8)6-10-11(17)15-12-16(10)4-5-18-12/h1-3,6H,4-5H2/b10-6-
- Stored Murcko scaffold
- N=1[CH]C(=Cc2ccccc2)N3C1SCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.177 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.313
- 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 · 17387655