Molecule card · MolClass #28967
47195874
47195874: 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
- 47195874Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28967
- InChIKey
- OAPZRHJZUHLSAG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=NC=1C(=O)N(C)C(=O)N(C)C=1N(C)C2(=O)
- Standard InChI
- InChI=1S/C12H14N4O5/c1-5-21-11(19)7-10(18)14(2)8-6(13-7)9(17)16(4)12(20)15(8)3/h5H2,1-4H3
- Stored Murcko scaffold
- n1cnc2nccnc2c1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.992
- 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 · 47195874