Molecule card · MolClass #34292
49723625
49723625: 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
- 49723625Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34292
- InChIKey
- GGAVEXGPKGDYQV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c2cc(nc1ccc(cc12)Br)c3ccccc3Cl)N4CCN(CC4)c5ccccn5
- Standard InChI
- InChI=1S/C25H20BrClN4O/c26-17-8-9-22-19(15-17)20(16-23(29-22)18-5-1-2-6-21(18)27)25(32)31-13-11-30(12-14-31)24-7-3-4-10-28-24/h1-10,15-16H,11-14H2
- Stored Murcko scaffold
- n1ccccc1N2CCN([CH]c3cc(nc4ccccc43)-c5ccccc5)CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 507.81 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.528
- 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 · 49723625