Molecule card · MolClass #29591
49671314
49671314: 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
- 49671314Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29591
- InChIKey
- XZNQTQJKYULPMW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2csc(Cc1c(cccc1Cl)Cl)n2)NN3CCOCC3
- Standard InChI
- InChI=1S/C15H16Cl2N4O2S/c16-11-2-1-3-12(17)10(11)8-14-18-13(9-24-14)19-15(22)20-21-4-6-23-7-5-21/h1-3,9H,4-8H2,(H2,19,20,22)
- Stored Murcko scaffold
- n1c(csc1Cc2ccccc2)N[CH]NN3CCOCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.984
- 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 · 49671314