Molecule card · MolClass #34992
17514371
17514371: 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
- 17514371Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34992
- InChIKey
- ADVGJROORIIHPC-UHFFFAOYSA-N
- Canonical SMILES
- Cc6ccccc6(OCc1nc2c4c(ncn2(n1))c5ccccc5(CC34(CCCC3)))
- Standard InChI
- InChI=1S/C25H24N4O/c1-17-8-2-5-11-20(17)30-15-21-27-24-22-23(26-16-29(24)28-21)19-10-4-3-9-18(19)14-25(22)12-6-7-13-25/h2-5,8-11,16H,6-7,12-15H2,1H3
- Stored Murcko scaffold
- n1cn2nc(nc2c3c1-c4ccccc4CC35CCCC5)COc6ccccc6
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.713
- 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 · 17514371