Molecule card · MolClass #33216
87334129
87334129: 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
- 87334129Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33216
- InChIKey
- QHTXPSRXKIHCRJ-NHDPSOOVSA-N
- Canonical SMILES
- O=C(NC2CC=CC(c1ccccc1)N(C(=O)C2)c3ccccc3)OCC5c6ccccc6(c4ccccc45)
- Standard InChI
- InChI=1S/C34H30N2O3/c37-33-22-25(14-11-21-32(24-12-3-1-4-13-24)36(33)26-15-5-2-6-16-26)35-34(38)39-23-31-29-19-9-7-17-27(29)28-18-8-10-20-30(28)31/h1-13,15-21,25,31-32H,14,22-23H2,(H,35,38)/b21-11-
- Stored Murcko scaffold
- O([CH]NC1CC=CC(c2ccccc2)N([CH]C1)c3ccccc3)CC4c5ccccc5-c6ccccc64
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 514.615 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.355
- 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 · 87334129