Molecule card · MolClass #30804
49716148
49716148: 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
- 49716148Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30804
- InChIKey
- WDOGCCJMZGOAIQ-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)c4nc2cc5nc(O)c(C)nc5(cc2n4(CC3CCCCC3))
- Standard InChI
- InChI=1S/C25H28N4O/c1-3-17-9-11-19(12-10-17)24-27-22-13-20-21(26-16(2)25(30)28-20)14-23(22)29(24)15-18-7-5-4-6-8-18/h9-14,18H,3-8,15H2,1-2H3,(H,28,30)
- Stored Murcko scaffold
- n1ccnc2cc3c(nc(-c4ccccc4)n3CC5CCCCC5)cc12
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.497
- 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 · 49716148