Molecule card · MolClass #29251
14741270
14741270: 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
- 14741270Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29251
- InChIKey
- QZYUSZRMNZCHHO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cn2nc(C)c1C(=O)CCCc12
- Standard InChI
- InChI=1S/C12H16N2O3/c1-3-17-11(16)7-14-9-5-4-6-10(15)12(9)8(2)13-14/h3-7H2,1-2H3
- Stored Murcko scaffold
- n1cc2[CH]CCCc2[nH]1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.056
- 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 · 14741270