Molecule card · MolClass #30523
50085738
50085738: 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
- 50085738Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30523
- InChIKey
- LQLTXICPQFVKRR-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSc4nnc(N3C(=O)C(O)=C(C(=O)c1ccco1)C3(c2ccccc2(F)))s4
- Standard InChI
- InChI=1S/C20H14FN3O4S2/c1-2-10-29-20-23-22-19(30-20)24-15(11-6-3-4-7-12(11)21)14(17(26)18(24)27)16(25)13-8-5-9-28-13/h2-9,15,26H,1,10H2
- Stored Murcko scaffold
- n1nc(sc1)N2[CH]C=C([CH]c3occc3)C2c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.253
- 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 · 50085738