Molecule card · MolClass #35297

14730649

14730649: 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: 14730649Antifungal Pump Inhibitors · compound_name
MolClass ID: 35297
InChIKey: HCJFDHHBUCXINJ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(C)n2c(C)c3c(C)nnc(C)c3(c2(C))
Standard InChI: InChI=1S/C19H23N3O/c1-11-18-14(4)22(15(5)19(18)12(2)21-20-11)13(3)16-7-9-17(23-6)10-8-16/h7-10,13H,1-6H3
Stored Murcko scaffold: n1ncc2cn(cc2c1)Cc3ccccc3

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.

7968318#31305
14738403#42758

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: 39.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.962; 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 · 14730649