Molecule card · MolClass #28110
26662000
26662000: 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
- 26662000Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28110
- InChIKey
- UGRPWCYTNUVERB-SECBINFHSA-N
- Canonical SMILES
- CCC(Nc1ncnc2c3ccccc3(oc12))C(=O)O
- Standard InChI
- InChI=1S/C14H13N3O3/c1-2-9(14(18)19)17-13-12-11(15-7-16-13)8-5-3-4-6-10(8)20-12/h3-7,9H,2H2,1H3,(H,18,19)(H,15,16,17)/t9-/m1/s1
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.309
- 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 · 26662000