Molecule card · MolClass #31372

49649696

49649696: 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: 49649696Antifungal Pump Inhibitors · compound_name
MolClass ID: 31372
InChIKey: MPOKLHQPPVACLG-UHFFFAOYSA-N
Canonical SMILES: CC(C(=O)O)n3nc(c1ccccc1)c2ccccc23
Standard InChI: InChI=1S/C16H14N2O2/c1-11(16(19)20)18-14-10-6-5-9-13(14)15(17-18)12-7-3-2-4-8-12/h2-11H,1H3,(H,19,20)
Stored Murcko scaffold: n1[nH]c2ccccc2c1-c3ccccc3

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.

24822773#30482
14737728#32988
24823328#41401
7965214#42544

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 266.295 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.719; 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 · 49649696