Molecule card · MolClass #30533
14727441
14727441: 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
- 14727441Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30533
- InChIKey
- SCKLCOLPQBNUQO-YBFXNURJSA-N
- Canonical SMILES
- O=C(O)CCCN=CC=2C(=O)CCC(C(=O)c1ccccc1)C=2(O)
- Standard InChI
- InChI=1S/C18H19NO5/c20-15-9-8-13(17(23)12-5-2-1-3-6-12)18(24)14(15)11-19-10-4-7-16(21)22/h1-3,5-6,11,13,24H,4,7-10H2,(H,21,22)/b19-11+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C2C=C[CH]CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.471
- 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 · 14727441