Molecule card · MolClass #31499
4249907
4249907: 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
- 4249907Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31499
- InChIKey
- BZMGCTMVCPPGOJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1=NCCN1S(=O)(=O)c2cc(ccc2Cl)Cl
- Standard InChI
- InChI=1S/C10H10Cl2N2O2S/c1-7-13-4-5-14(7)17(15,16)10-6-8(11)2-3-9(10)12/h2-3,6H,4-5H2,1H3
- Stored Murcko scaffold
- N1=CN(Sc2ccccc2)CC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.171 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.944
- 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 · 4249907