Molecule card · MolClass #32767
49667350
49667350: 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
- 49667350Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32767
- InChIKey
- GVMUUJQEWFYGIB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C2Cc1ccccc1N3CCCC23
- Standard InChI
- InChI=1S/C13H15NO2/c15-13(16)10-8-9-4-1-2-5-11(9)14-7-3-6-12(10)14/h1-2,4-5,10,12H,3,6-8H2,(H,15,16)
- Stored Murcko scaffold
- c1ccc2c(c1)N3CCCC3CC2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.15
- 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 · 49667350