Molecule card · MolClass #29456
87334244
87334244: 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
- 87334244Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29456
- InChIKey
- SXFMUDRGNYBVAO-KJFZJZGVSA-N
- Canonical SMILES
- O=C1CCCC2CC(CC3CCN1C23)N4CCCCC4
- Standard InChI
- InChI=1S/C17H28N2O/c20-16-6-4-5-13-11-15(18-8-2-1-3-9-18)12-14-7-10-19(16)17(13)14/h13-15,17H,1-12H2/t13-,14+,15?,17-/m1/s1
- Stored Murcko scaffold
- [CH]1N2CCC3CC(N4CCCCC4)CC(CCC1)C23
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.097
- 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 · 87334244