Molecule card · MolClass #27227
26664595
26664595: 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
- 26664595Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27227
- InChIKey
- HREIQFLOPSXSOD-MDWZMJQESA-N
- Canonical SMILES
- O=C4CN3CCC4(CC3(=Cc2ccnc1c2(cccc1Cl)))
- Standard InChI
- InChI=1S/C17H15ClN2O/c18-15-3-1-2-14-11(4-6-19-17(14)15)8-13-9-12-5-7-20(13)10-16(12)21/h1-4,6,8,12H,5,7,9-10H2/b13-8+
- Stored Murcko scaffold
- n1ccc(C=C2N3C[CH]C(C2)CC3)c4ccccc14
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.767 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.011
- 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 · 26664595