Molecule card · MolClass #29425
26670786
26670786: 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
- 26670786Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29425
- InChIKey
- ONVHAKZFLAIFFH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)n2nc(C#N)c(C#N)c2(N)
- Standard InChI
- InChI=1S/C13H9N5O2/c1-20-9-4-2-8(3-5-9)13(19)18-12(16)10(6-14)11(7-15)17-18/h2-5H,16H2,1H3
- Stored Murcko scaffold
- n1cccn1[CH]c2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.377
- 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 · 26670786