Molecule card · MolClass #35035
17508916
17508916: 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
- 17508916Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35035
- InChIKey
- RAEMODQMNYSOPU-UHFFFAOYSA-N
- Canonical SMILES
- CNC(N(CCc1cccc(C)c1)Cc2cc3cc(OC)c(cc3(nc2(O)))OC)=S
- Standard InChI
- InChI=1S/C23H27N3O3S/c1-15-6-5-7-16(10-15)8-9-26(23(30)24-2)14-18-11-17-12-20(28-3)21(29-4)13-19(17)25-22(18)27/h5-7,10-13H,8-9,14H2,1-4H3,(H,24,30)(H,25,27)
- Stored Murcko scaffold
- n1cc(cc2ccccc12)C[N]CCc3ccccc3
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.
- 17508128#35042
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.546 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.69
- 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 · 17508916