Molecule card · MolClass #26953

24809375

24809375: 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: 24809375Antifungal Pump Inhibitors · compound_name
MolClass ID: 26953
InChIKey: QTFWJDKCCCHIKG-UHFFFAOYSA-N
Canonical SMILES: CC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2(C1(C))
Standard InChI: InChI=1S/C15H21NO2/c1-8-13(10(3)17)9(2)16-11-6-15(4,5)7-12(18)14(8)11/h8,18H,6-7H2,1-5H3
Stored Murcko scaffold: N=1C=CCC2=CCCCC12

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.

856641#26051
856568#36624
24831937#40297

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 247.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.781; 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 · 24809375