Molecule card · MolClass #34873
22408275
22408275: 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
- 22408275Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34873
- InChIKey
- QBVKOMMYGZBRQU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1cc(ccc1Cl)Cl)NCCN2C(=O)CSC2(=O)
- Standard InChI
- InChI=1S/C14H12Cl2N2O5S/c15-8-1-2-10(16)9(5-8)13(21)23-6-11(19)17-3-4-18-12(20)7-24-14(18)22/h1-2,5H,3-4,6-7H2,(H,17,19)
- Stored Murcko scaffold
- O([CH]c1ccccc1)C[CH]NCCN2[CH]SC[CH]2
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.
- 24826903#34600
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.228 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.599
- 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 · 22408275