Molecule card · MolClass #34572
24832577
24832577: 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
- 24832577Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34572
- InChIKey
- LZMDCELROPNDKX-DHZHZOJOSA-N
- Canonical SMILES
- CCN(CC)c2ccc(C=CC(=O)C1C(=O)C=C(C)OC1(=O))cc2
- Standard InChI
- InChI=1S/C19H21NO4/c1-4-20(5-2)15-9-6-14(7-10-15)8-11-16(21)18-17(22)12-13(3)24-19(18)23/h6-12,18H,4-5H2,1-3H3/b11-8+
- Stored Murcko scaffold
- O1C=C[CH]C([CH]1)[CH]C=Cc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.49
- 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 · 24832577