Molecule card · MolClass #34935
22400943
22400943: 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
- 22400943Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34935
- InChIKey
- LLLUNVSIIMWQOM-JLHYYAGUSA-N
- Canonical SMILES
- Cc3ccc(C=C(C#N)C(=O)Nc2cccc1ncccc12)o3
- Standard InChI
- InChI=1S/C18H13N3O2/c1-12-7-8-14(23-12)10-13(11-19)18(22)21-17-6-2-5-16-15(17)4-3-9-20-16/h2-10H,1H3,(H,21,22)/b13-10+
- Stored Murcko scaffold
- n1cccc2c1cccc2N[CH]C=Cc3occc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.945
- 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 · 22400943