Molecule card · MolClass #35073
17505775
17505775: 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
- 17505775Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35073
- InChIKey
- XNNGDKJXBYDDDO-SRZZPIQSSA-N
- Canonical SMILES
- Oc4ccc(cc4(C=Nc1ccc3CCc2cccc1c23))Cl
- Standard InChI
- InChI=1S/C19H14ClNO/c20-15-7-9-18(22)14(10-15)11-21-17-8-6-13-5-4-12-2-1-3-16(17)19(12)13/h1-3,6-11,22H,4-5H2/b21-11+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2ccc3c4c2cccc4CC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.774 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.182
- 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 · 17505775