Molecule card · MolClass #26733

49649076

49649076: 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: 49649076Antifungal Pump Inhibitors · compound_name
MolClass ID: 26733
InChIKey: JAYJVDDNMHNJMJ-UHFFFAOYSA-N
Canonical SMILES: CCC(C(=O)O)n2c3ccccc3(c1cnnc(O)c12)
Standard InChI: InChI=1S/C14H13N3O3/c1-2-10(14(19)20)17-11-6-4-3-5-8(11)9-7-15-16-13(18)12(9)17/h3-7,10H,2H2,1H3,(H,16,18)(H,19,20)
Stored Murcko scaffold: n1ncc2c(c1)[nH]c3ccccc32

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.

49666820#26568
49667084#33171
4246263#38340
4246773#44277

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.272 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.341; 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 · 49649076