Molecule card · MolClass #25810
57264555
57264555: 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
- 57264555Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25810
- InChIKey
- DWRVBCKRIUCOGW-USXIJHARSA-N
- Canonical SMILES
- COc3ccc4CC1NCCC2(CCC=CC12)c4(c3)
- Standard InChI
- InChI=1S/C17H21NO/c1-19-13-6-5-12-10-16-14-4-2-3-7-17(14,8-9-18-16)15(12)11-13/h2,4-6,11,14,16,18H,3,7-10H2,1H3/t14-,16+,17+/m0/s1
- Stored Murcko scaffold
- c1ccc2c(c1)CC3NCCC24CCC=CC34
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
- 1
- 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
- 21.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.853
- 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 · 57264555