Molecule card · MolClass #26436
26661450
26661450: 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
- 26661450Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26436
- InChIKey
- LSTBESQBKXXJNB-UHFFFAOYSA-O
- Canonical SMILES
- Oc1nc3ccccc3(c(O)c1[n+]2ccccc2)
- Standard InChI
- InChI=1S/C14H10N2O2/c17-13-10-6-2-3-7-11(10)15-14(18)12(13)16-8-4-1-5-9-16/h1-9H,(H-,15,17,18)/p+1
- Stored Murcko scaffold
- n1cc(cc2ccccc12)-[n+]3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.022
- 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 · 26661450