Molecule card · MolClass #34539
26668119
26668119: 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
- 26668119Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34539
- InChIKey
- HDTKRFUNEJLITR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)SCc3nnc(n3(Cc2ccco2))SCC(=O)Nc4ccc(C)c(C)c4
- Standard InChI
- InChI=1S/C24H26N6O2S2/c1-15-7-8-19(10-16(15)2)27-22(31)14-34-24-29-28-21(30(24)12-20-6-5-9-32-20)13-33-23-25-17(3)11-18(4)26-23/h5-11H,12-14H2,1-4H3,(H,27,31)
- Stored Murcko scaffold
- n1nc(n(c1SC[CH]Nc2ccccc2)Cc3occc3)CSc4ncccn4
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 494.635 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.482
- 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 · 26668119