Molecule card · MolClass #35142
17432217
17432217: 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
- 17432217Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35142
- InChIKey
- RFHDIJOOSVWXAF-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CCNC(=O)c1ccc(o1)c2ccc(cc2Cl)[N+](=O)[O-])cc3
- Standard InChI
- InChI=1S/C20H17ClN2O5/c1-27-15-5-2-13(3-6-15)10-11-22-20(24)19-9-8-18(28-19)16-7-4-14(23(25)26)12-17(16)21/h2-9,12H,10-11H2,1H3,(H,22,24)
- Stored Murcko scaffold
- o1c(ccc1-c2ccccc2)[CH]NCCc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.813 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.377
- 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 · 17432217