Molecule card · MolClass #26599
857516
857516: 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
- 857516Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26599
- InChIKey
- SDPWANAOAUDRFV-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc2c(CO1)c(nc3c2c(ns3)Br)N4CCOCC4)
- Standard InChI
- InChI=1S/C15H18BrN3O2S/c1-15(2)7-9-10(8-21-15)13(19-3-5-20-6-4-19)17-14-11(9)12(16)18-22-14/h3-8H2,1-2H3
- Stored Murcko scaffold
- n1sc2nc(c3c(c2c1)CCOC3)N4CCOCC4
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
- 5
- 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
- 75.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.016
- 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 · 857516