Molecule card · MolClass #28619

26669936

26669936: 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: 26669936Antifungal Pump Inhibitors · compound_name
MolClass ID: 28619
InChIKey: KZUHWYWEXVHQAF-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC3(C)(NC(=O)N(Cc2cc(cc1COCOc12)[N+](=O)[O-])C3(=O))
Standard InChI: InChI=1S/C17H21N3O6/c1-10(2)6-17(3)15(21)19(16(22)18-17)7-11-4-13(20(23)24)5-12-8-25-9-26-14(11)12/h4-5,10H,6-9H2,1-3H3,(H,18,22)
Stored Murcko scaffold: O1c2c(cccc2CN3[CH]NC[CH]3)COC1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.476; 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 · 26669936