Molecule card · MolClass #34558
24838484
24838484: 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
- 24838484Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34558
- InChIKey
- LYLJMJFFJMRROF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n3c(Cc2cccn2(C))nnc3SCC(=O)NCCc4ccccc4
- Standard InChI
- InChI=1S/C25H27N5O2S/c1-29-16-6-9-21(29)17-23-27-28-25(30(23)20-10-12-22(32-2)13-11-20)33-18-24(31)26-15-14-19-7-4-3-5-8-19/h3-13,16H,14-15,17-18H2,1-2H3,(H,26,31)
- Stored Murcko scaffold
- n1nc(n(c1SC[CH]NCCc2ccccc2)-c3ccccc3)Cc4ccc[nH]4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 461.581 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.237
- 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 · 24838484