Molecule card · MolClass #32478
14727870
14727870: 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
- 14727870Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32478
- InChIKey
- FFFWAXKXGIIRFJ-UXHLAJHPSA-N
- Canonical SMILES
- COc1ccc(cc1)N=CC=5CCc3c(c(C)nn3(c2ccccn2))C=5(Nc4ccc(cc4)OC)
- Standard InChI
- InChI=1S/C28H27N5O2/c1-19-27-25(33(32-19)26-6-4-5-17-29-26)16-7-20(18-30-21-8-12-23(34-2)13-9-21)28(27)31-22-10-14-24(35-3)15-11-22/h4-6,8-15,17-18,31H,7,16H2,1-3H3/b30-18+
- Stored Murcko scaffold
- n1ccccc1-n2ncc3C(Nc4ccccc4)=C(C=Nc5ccccc5)CCc32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 465.547 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.911
- 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 · 14727870