Molecule card · MolClass #30297
3717697
3717697: 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
- 3717697Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30297
- InChIKey
- LFWDIDGZVCJVLC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1cn2ccsc2(n1))Nc5nc4CCN(Cc3ccccc3)Cc4s5
- Standard InChI
- InChI=1S/C20H19N5OS2/c26-18(10-15-12-25-8-9-27-20(25)21-15)23-19-22-16-6-7-24(13-17(16)28-19)11-14-4-2-1-3-5-14/h1-5,8-9,12H,6-7,10-11,13H2,(H,22,23,26)
- Stored Murcko scaffold
- n1c(sc2c1CCN(Cc3ccccc3)C2)N[CH]Cc4nc5sccn5c4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.531 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.901
- 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 · 3717697