Molecule card · MolClass #34345
49677642
49677642: 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
- 49677642Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34345
- InChIKey
- SVGYYIAECRSSDG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccc(cc1)Cl)N2CCc3ccccc3(C2)
- Standard InChI
- InChI=1S/C17H17ClN2O/c18-16-7-5-13(6-8-16)11-19-17(21)20-10-9-14-3-1-2-4-15(14)12-20/h1-8H,9-12H2,(H,19,21)
- Stored Murcko scaffold
- c1ccc(cc1)CN[CH]N2Cc3ccccc3CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.783 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.38
- 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 · 49677642