Molecule card · MolClass #28494

24818815

24818815: 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: 24818815Antifungal Pump Inhibitors · compound_name
MolClass ID: 28494
InChIKey: GTUBLXPYISHKLW-MHWRWJLKSA-N
Canonical SMILES: CC(C)C2CCC(C)C(=Cc1ccc(N)cc1)C2(=O)
Standard InChI: InChI=1S/C17H23NO/c1-11(2)15-9-4-12(3)16(17(15)19)10-13-5-7-14(18)8-6-13/h5-8,10-12,15H,4,9,18H2,1-3H3/b16-10+
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]CCCC2

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.

24812686#46904
CC(C)C1CCC(C)C(=Cc2ccc(N)cc2)C1=O#153399
CC(C)C1CCC(C)C(=Cc2ccc(NC(=O)CCC(O)=O)cc2)C1=O#153425

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 257.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.786; 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 · 24818815