Molecule card · MolClass #29060
846200
846200: 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
- 846200Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29060
- InChIKey
- UZXBQWHIKJXDTC-UHFFFAOYSA-N
- Canonical SMILES
- O=C5NCN(c1ccccc1)C25(CCN(CC2)c4nnnn4(c3ccccc3))
- Standard InChI
- InChI=1S/C20H21N7O/c28-18-20(26(15-21-18)16-7-3-1-4-8-16)11-13-25(14-12-20)19-22-23-24-27(19)17-9-5-2-6-10-17/h1-10H,11-15H2,(H,21,28)
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)N3CCC4([CH]NCN4c5ccccc5)CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.133
- 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 · 846200