Molecule card · MolClass #34981
17512848
17512848: 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
- 17512848Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34981
- InChIKey
- ODYAWFDSDTWYKZ-OEAKJJBVSA-N
- Canonical SMILES
- O=C(CN2CCCc1ccccc12)NN=Cc4c(O)ccc3ccccc34
- Standard InChI
- InChI=1S/C22H21N3O2/c26-21-12-11-16-6-1-3-9-18(16)19(21)14-23-24-22(27)15-25-13-5-8-17-7-2-4-10-20(17)25/h1-4,6-7,9-12,14,26H,5,8,13,15H2,(H,24,27)/b23-14+
- Stored Murcko scaffold
- N(=Cc1cccc2ccccc12)N[CH]CN3c4ccccc4CCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.154
- 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 · 17512848