Molecule card · MolClass #27981

49646915

49646915: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 49646915Antifungal Pump Inhibitors · compound_name
MolClass ID: 27981
InChIKey: OPTPEPRJWIEKMQ-UHFFFAOYSA-N
Canonical SMILES: [N-]=[N+]=NC(c1ccccc1)c2nc3ccccc3(nc2(O))
Standard InChI: InChI=1S/C15H11N5O/c16-20-19-13(10-6-2-1-3-7-10)14-15(21)18-12-9-5-4-8-11(12)17-14/h1-9,13H,(H,18,21)
Stored Murcko scaffold: n1cc(nc2ccccc12)Cc3ccccc3

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.

3841#22214
4310#22661
49666083#32755
49645797#32971
14743151#45984

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: 58.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 277.281 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.14; 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 · 49646915