Molecule card · MolClass #31603

863944

863944: 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: 863944Antifungal Pump Inhibitors · compound_name
MolClass ID: 31603
InChIKey: JTYAUFOGOOURMU-UHFFFAOYSA-N
Canonical SMILES: OCCCNCc1cc(O)nc2ccccc12
Standard InChI: InChI=1S/C13H16N2O2/c16-7-3-6-14-9-10-8-13(17)15-12-5-2-1-4-11(10)12/h1-2,4-5,8,14,16H,3,6-7,9H2,(H,15,17)
Stored Murcko scaffold: n1cccc2ccccc12

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 232.279 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.608; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 863944