Molecule card · MolClass #34955
17516235
17516235: 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
- 17516235Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34955
- InChIKey
- ACTWFVAXLZPQFZ-XNTDXEJSSA-N
- Canonical SMILES
- COc3cc(C=C(C#N)C(=O)Nc2cccc1ncccc12)cc(OC)c3(OC)
- Standard InChI
- InChI=1S/C22H19N3O4/c1-27-19-11-14(12-20(28-2)21(19)29-3)10-15(13-23)22(26)25-18-8-4-7-17-16(18)6-5-9-24-17/h4-12H,1-3H3,(H,25,26)/b15-10+
- Stored Murcko scaffold
- n1cccc2c1cccc2N[CH]C=Cc3ccccc3
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
- 4
- 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
- 93.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.486
- 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 · 17516235