Molecule card · MolClass #35173
17412908
17412908: 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
- 17412908Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35173
- InChIKey
- KOEYZMDJWQLPCX-ZHACJKMWSA-N
- Canonical SMILES
- O=C(C=Cc1ccccc1Cl)NCCc2ccccc2
- Standard InChI
- InChI=1S/C17H16ClNO/c18-16-9-5-4-8-15(16)10-11-17(20)19-13-12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,19,20)/b11-10+
- Stored Murcko scaffold
- c1ccc(cc1)C=C[CH]NCCc2ccccc2
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.
- LOPAC 01255#1086
- 24789272#34709
- COc1ccc(C=CC(=O)NC(C)Cc2ccccc2)cc1OC#152261
- Oc1ccc(cc1O)C=C(C#N)C(=O)NCCc1ccccc1#154092
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.769 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.189
- 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 · 17412908