Molecule card · MolClass #26826
26661707
26661707: 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
- 26661707Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26826
- InChIKey
- KIACNIKPMWVBNY-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccccc1n3nc4ccc2nonc2c4(n3)
- Standard InChI
- InChI=1S/C12H7N5O2/c18-10-4-2-1-3-9(10)17-13-7-5-6-8-12(11(7)14-17)16-19-15-8/h1-6,18H
- Stored Murcko scaffold
- n1onc2c1ccc3nn(nc32)-c4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.217 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.44
- 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 · 26661707