Molecule card · MolClass #29771
14729096
14729096: 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
- 14729096Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29771
- InChIKey
- RULGCOOEHVTMKP-UVTDQMKNSA-N
- Canonical SMILES
- COC(=O)C(=CNc1ccc(c2ccccc12)Cl)c3ncc(cc3Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C20H13Cl2F3N2O2/c1-29-19(28)14(18-16(22)8-11(9-27-18)20(23,24)25)10-26-17-7-6-15(21)12-4-2-3-5-13(12)17/h2-10,26H,1H3/b14-10-
- Stored Murcko scaffold
- n1ccccc1C=CNc2cccc3ccccc32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.373
- 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 · 14729096