Molecule card · MolClass #35076
17505918
17505918: 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
- 17505918Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35076
- InChIKey
- OIAWNFPYZUBYII-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSC2=Nc3nc4CCCCc4(cc3(C(=O)N2(c1ccccc1))))Nc6cccc5ccccc56
- Standard InChI
- InChI=1S/C29H24N4O2S/c34-26(30-25-16-8-11-19-9-4-6-14-22(19)25)18-36-29-32-27-23(17-20-10-5-7-15-24(20)31-27)28(35)33(29)21-12-2-1-3-13-21/h1-4,6,8-9,11-14,16-17H,5,7,10,15,18H2,(H,30,34)
- Stored Murcko scaffold
- N=1c2nc3c(cc2[CH]N(C1SC[CH]Nc4cccc5ccccc54)c6ccccc6)CCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 492.594 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.29
- 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 · 17505918