Molecule card · MolClass #28479

863931

863931: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 863931Antifungal Pump Inhibitors · compound_name
MolClass ID: 28479
InChIKey: MLRAUNRZNDRJPF-UHFFFAOYSA-N
Canonical SMILES: C=CCc2c(C)nn(CC(=O)O)c2(c1ccccc1)
Standard InChI: InChI=1S/C15H16N2O2/c1-3-7-13-11(2)16-17(10-14(18)19)15(13)12-8-5-4-6-9-12/h3-6,8-9H,1,7,10H2,2H3,(H,18,19)
Stored Murcko scaffold: n1ccc([nH]1)-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.

24812387#28090
24787396#30629
24780320#40311
24812387#40550
24787326#42088
17506440#46590
7974896#51980
CD 07342#80394

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 256.3 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.15; 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 · 863931