Molecule card · MolClass #31320
26663399
26663399: 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
- 26663399Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31320
- InChIKey
- WMSZAZJMNQNIFY-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CC2C(=O)NC1CCCCC1N2(C(=O)CCl)
- Standard InChI
- InChI=1S/C13H19ClN2O4/c1-20-12(18)6-10-13(19)15-8-4-2-3-5-9(8)16(10)11(17)7-14/h8-10H,2-7H2,1H3,(H,15,19)
- Stored Murcko scaffold
- [N]1C[CH]NC2CCCCC12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.754 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.311
- 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 · 26663399