Molecule card · MolClass #27976

26666294

26666294: 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: 26666294Antifungal Pump Inhibitors · compound_name
MolClass ID: 27976
InChIKey: BQOXTDVYYDXDBE-UHFFFAOYSA-N
Canonical SMILES: CC1CC(C)(C)N3C(=O)C(=C(C#N)C#N)c2cccc1c23
Standard InChI: InChI=1S/C17H15N3O/c1-10-7-17(2,3)20-15-12(10)5-4-6-13(15)14(16(20)21)11(8-18)9-19/h4-6,10H,7H2,1-3H3
Stored Murcko scaffold: c1cc2ccn3c2c(c1)CCC3

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.

1322613#12495
24802829#26039

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 277.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.252; 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 · 26666294