Molecule card · MolClass #33629

4263665

4263665: 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: 4263665Antifungal Pump Inhibitors · compound_name
MolClass ID: 33629
InChIKey: ALUKGYNTLYICDO-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)c1cc(ncn1)Oc2ccccc2
Standard InChI: InChI=1S/C14H17N3O/c1-3-17(4-2)13-10-14(16-11-15-13)18-12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3
Stored Murcko scaffold: n1cnc(Oc2ccccc2)cc1

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.

630125-99-4#3502
1908815#16288
1545-0140#24503
47195280#27156
47194117#29921
24804559#29934
24808525#32556
17432063#47988
24814273#48416
17410391#51081

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 243.305 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.721; 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 · 4263665