Molecule card · MolClass #27933

49666389

49666389: 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: 49666389Antifungal Pump Inhibitors · compound_name
MolClass ID: 27933
InChIKey: UDIDWWZOSRSFNG-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c3ccnc2cc(C)nn23
Standard InChI: InChI=1S/C14H13N3/c1-10-3-5-12(6-4-10)13-7-8-15-14-9-11(2)16-17(13)14/h3-9H,1-2H3
Stored Murcko scaffold: n1ccc(-c2ccccc2)n3nccc13

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.

1911248#15252
24821727#26762
24819446#28429
24809874#29386
14723758#30045
26726547#33167
7964951#38918
26719706#38952
14722203#40251
7968866#40418
24821759#42235
24809885#42338
24821460#43767

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 223.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.186; 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 · 49666389