Molecule card · MolClass #35504
844899
844899: 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
- 844899Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35504
- InChIKey
- BMWFDPQGQFDPHU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c2nc(O)c(cc2(c1))C(c5nnnn5(Cc3ccc4OCOc4(c3)))N6CCCC6
- Standard InChI
- InChI=1S/C25H26N6O3/c1-15-9-16(2)22-18(10-15)12-19(25(32)26-22)23(30-7-3-4-8-30)24-27-28-29-31(24)13-17-5-6-20-21(11-17)34-14-33-20/h5-6,9-12,23H,3-4,7-8,13-14H2,1-2H3,(H,26,32)
- Stored Murcko scaffold
- n1nc(n(n1)Cc2ccc3OCOc3c2)C(c4cnc5ccccc5c4)N6CCCC6
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.513 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.339
- 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 · 844899