Molecule card · MolClass #34663
24806806
24806806: 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
- 24806806Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34663
- InChIKey
- BBPXOAVVBXUIQG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc3nnc(c1ccncc1)n3(CC2CCCO2))Nc4ccccc4Cl
- Standard InChI
- InChI=1S/C20H20ClN5O2S/c21-16-5-1-2-6-17(16)23-18(27)13-29-20-25-24-19(14-7-9-22-10-8-14)26(20)12-15-4-3-11-28-15/h1-2,5-10,15H,3-4,11-13H2,(H,23,27)
- Stored Murcko scaffold
- n1nc(-c2ccncc2)n(c1SC[CH]Nc3ccccc3)CC4OCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.925 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.254
- 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 · 24806806