Molecule card · MolClass #15209
3037892
3037892: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24801544Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 15209
- InChIKey
- DITIYMYKXHWNFI-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC=CC2=NC(=O)CC(C)(C(=O)O)N12
- Standard InChI
- InChI=1S/C11H12N2O3/c1-7-4-3-5-8-12-9(14)6-11(2,10(15)16)13(7)8/h3-5H,6H2,1-2H3,(H,15,16)
- Stored Murcko scaffold
- N=1[CH]CCN2C=CC=CC12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.601
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3037892
Antifungal Pump Inhibitors
Dataset #18 · 24801544