Molecule card · MolClass #9677
65253
65253: 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
- 65253P.falciparum Sensitivity · compound_name56462995Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 9677
- InChIKey
- VPVOXUSPXFPWBN-VKHMYHEASA-N
- Canonical SMILES
- CC(O)C(=O)C=1CNC=2NC(N)=NC(=O)C=2(N=1)
- Standard InChI
- InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1
- Stored Murcko scaffold
- N1=CNC=2NCC=NC2[CH]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.
- HMDB00389#24031
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.675
- 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.
P.falciparum Sensitivity
Dataset #8 · 65253
Antifungal Pump Inhibitors
Dataset #18 · 56462995