Molecule card · MolClass #35064
17506541
17506541: 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
- 17506541Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35064
- InChIKey
- YDWYMPLCOUYNKF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c4cc(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ncccn3)c5ccccc5(n4)
- Standard InChI
- InChI=1S/C27H21N5O3S/c1-18-7-9-19(10-8-18)25-17-23(22-5-2-3-6-24(22)31-25)26(33)30-20-11-13-21(14-12-20)36(34,35)32-27-28-15-4-16-29-27/h2-17H,1H3,(H,30,33)(H,28,29,32)
- Stored Murcko scaffold
- n1cccnc1NSc2ccc(cc2)N[CH]c3cc(nc4ccccc43)-c5ccccc5
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 495.554 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 · 17506541