Molecule card · MolClass #29191
14729311
14729311: 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
- 14729311Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29191
- InChIKey
- ZVUUOWQEGNKERE-YXSASFKJSA-N
- Canonical SMILES
- O=C(CC=NOCc1c(cccc1Cl)Cl)Oc2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C16H11Cl4NO3/c17-10-4-5-15(14(20)8-10)24-16(22)6-7-21-23-9-11-12(18)2-1-3-13(11)19/h1-5,7-8H,6,9H2/b21-7-
- Stored Murcko scaffold
- N(OCc1ccccc1)=CC[CH]Oc2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.076 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.458
- 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 · 14729311