Molecule card · MolClass #29413

49669734

49669734: 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: 49669734Antifungal Pump Inhibitors · compound_name
MolClass ID: 29413
InChIKey: BSDWSFRDCSMRPH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(c1)OC)c3nnc2cccc(n23)Cl
Standard InChI: InChI=1S/C14H12ClN3O2/c1-19-9-6-7-10(11(8-9)20-2)14-17-16-13-5-3-4-12(15)18(13)14/h3-8H,1-2H3
Stored Murcko scaffold: n1nc(-c2ccccc2)n3ccccc13

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.

1934456#15710
49679716#26831
17401389#27991
14734254#36751
4265212#37195
24804863#37478
851516#38940

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.717 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.266; 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 · 49669734