Molecule card · MolClass #27116

26658483

26658483: 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: 26658483Antifungal Pump Inhibitors · compound_name
MolClass ID: 27116
InChIKey: HBHUWTINICXQSH-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N(NC(N)=O)C(C)CC(=O)C1C(C)C=CCC1(C)(C)
Standard InChI: InChI=1S/C16H27N3O3/c1-10-7-6-8-16(4,5)14(10)13(21)9-11(2)19(12(3)20)18-15(17)22/h6-7,10-11,14H,8-9H2,1-5H3,(H3,17,18,22)
Stored Murcko scaffold: C1=CCCCC1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.884; 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 · 26658483