Molecule card · MolClass #34983
17513627
17513627: 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
- 17513627Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34983
- InChIKey
- LAOSXDFJKGEUSY-VAWYXSNFSA-N
- Canonical SMILES
- CC(NC(=O)C=Cc1ccco1)c4nc2ccccc2n4(Cc3c(cccc3Cl)Cl)
- Standard InChI
- InChI=1S/C23H19Cl2N3O2/c1-15(26-22(29)12-11-16-6-5-13-30-16)23-27-20-9-2-3-10-21(20)28(23)14-17-18(24)7-4-8-19(17)25/h2-13,15H,14H2,1H3,(H,26,29)/b12-11+
- Stored Murcko scaffold
- n1c2ccccc2n(c1CN[CH]C=Cc3occc3)Cc4ccccc4
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
- 3
- 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
- 60.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.198
- 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 · 17513627