Molecule card · MolClass #29810
14737753
14737753: 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
- 14737753Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29810
- InChIKey
- IFVIIQDKAGZEDA-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1cnn2c(O)c(c(C)nc12)Cl
- Standard InChI
- InChI=1S/C9H8ClN3O3/c1-4-6(10)8(14)13-7(12-4)5(3-11-13)9(15)16-2/h3,14H,1-2H3
- Stored Murcko scaffold
- n1cccn2nccc12
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.
View all molecules with this 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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.631 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.652
- 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 · 14737753