Molecule card · MolClass #33682
47197096
47197096: 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
- 47197096Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33682
- InChIKey
- DXVLIHHJXLDEQP-IAGOWNOFSA-N
- Canonical SMILES
- OC1CCN(CC1)C2CCN(CC2(O))C(=O)C3CCCCCC3
- Standard InChI
- InChI=1S/C18H32N2O3/c21-15-7-10-19(11-8-15)16-9-12-20(13-17(16)22)18(23)14-5-3-1-2-4-6-14/h14-17,21-22H,1-13H2/t16-,17-/m1/s1
- Stored Murcko scaffold
- [CH](N1CCC(N2CCCCC2)CC1)C3CCCCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.534
- 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 · 47197096