Molecule card · MolClass #35437
4243558
4243558: 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
- 4243558Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35437
- InChIKey
- LAEOHMYBGLDAPX-UHFFFAOYSA-N
- Canonical SMILES
- Cc6nc1ccccc1n6(CCc2nc3c5ccccc5(nc(n3(n2))SCC(=O)NCc4ccco4))
- Standard InChI
- InChI=1S/C26H23N7O2S/c1-17-28-21-10-4-5-11-22(21)32(17)13-12-23-30-25-19-8-2-3-9-20(19)29-26(33(25)31-23)36-16-24(34)27-15-18-7-6-14-35-18/h2-11,14H,12-13,15-16H2,1H3,(H,27,34)
- Stored Murcko scaffold
- n1cn(c2ccccc12)CCc3nc4c5ccccc5nc(SC[CH]NCc6occc6)n4n3
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 497.574 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.209
- 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 · 4243558