Molecule card · MolClass #27718
3715039
3715039: 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
- 3715039Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27718
- InChIKey
- DGWOUMZJKNXNIN-VBKFSLOCSA-N
- Canonical SMILES
- COC=3c1ccccc1C(NC(=C(C)Nc2ccncc2)C=3(OC))C(=O)O
- Standard InChI
- InChI=1S/C20H21N3O4/c1-12(22-13-8-10-21-11-9-13)16-19(27-3)18(26-2)15-7-5-4-6-14(15)17(23-16)20(24)25/h4-11,17,23H,1-3H3,(H,21,22)(H,24,25)/b16-12-
- Stored Murcko scaffold
- n1ccc(cc1)NC=C2C=Cc3ccccc3CN2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.46
- 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 · 3715039