Molecule card · MolClass #32290

17387833

17387833: 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: 17387833Antifungal Pump Inhibitors · compound_name
MolClass ID: 32290
InChIKey: YSHXWVNUZDKYJC-UHFFFAOYSA-N
Canonical SMILES: CCCCCNC1=CC(=O)CC(C1)c2ccccc2
Standard InChI: InChI=1S/C17H23NO/c1-2-3-7-10-18-16-11-15(12-17(19)13-16)14-8-5-4-6-9-14/h4-6,8-9,13,15,18H,2-3,7,10-12H2,1H3
Stored Murcko scaffold: c1ccc(cc1)C2CC=C[CH]C2

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.

17513511#31189
FC(F)(F)c1ccc(cc1)C1CC(Cl)=CC(=O)C1#154430

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 257.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.532; 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 · 17387833