Molecule card · MolClass #30675
49734289
49734289: 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
- 49734289Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30675
- InChIKey
- RGMRWKWUJQRMBN-QXUSFIETSA-N
- Canonical SMILES
- CCCCNC(=O)OC1CC2CCN3C(=O)CCCC(C1(CC))C23
- Standard InChI
- InChI=1S/C19H32N2O3/c1-3-5-10-20-19(23)24-16-12-13-9-11-21-17(22)8-6-7-15(18(13)21)14(16)4-2/h13-16,18H,3-12H2,1-2H3,(H,20,23)/t13-,14+,15+,16-,18-/m0/s1
- Stored Murcko scaffold
- [CH]1N2CCC3CCCC(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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.267
- 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 · 49734289