Molecule card · MolClass #29648
85146584
85146584: 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
- 85146584Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29648
- InChIKey
- ZFNQEIWRDOAQDF-UHFFFAOYSA-N
- Canonical SMILES
- COc5cc(C#Cc2c1cc(ccc1n(C)c2c3cncn3(C))c4cnc(nc4)OC)cc(c5)OC
- Standard InChI
- InChI=1S/C28H25N5O3/c1-32-17-29-16-26(32)27-23(8-6-18-10-21(34-3)13-22(11-18)35-4)24-12-19(7-9-25(24)33(27)2)20-14-30-28(36-5)31-15-20/h7,9-17H,1-5H3
- Stored Murcko scaffold
- C(#Cc1c2cc(ccc2[nH]c1-c3cnc[nH]3)-c4cncnc4)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 479.531 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.327
- 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 · 85146584