Molecule card · MolClass #33199
843937
843937: 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
- 843937Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33199
- InChIKey
- VGEXPYPORRALPR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc5c(c1)cc(CN(Cc2ccc3OCOc3(c2))C(=O)c4cnccn4)c6nnnn56
- Standard InChI
- InChI=1S/C24H19N7O3/c1-15-2-4-20-17(8-15)10-18(23-27-28-29-31(20)23)13-30(24(32)19-11-25-6-7-26-19)12-16-3-5-21-22(9-16)34-14-33-21/h2-11H,12-14H2,1H3
- Stored Murcko scaffold
- n1nc2c(cc3ccccc3n2n1)CN([CH]c4nccnc4)Cc5ccc6OCOc6c5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 453.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.385
- 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 · 843937