Molecule card · MolClass #29987

81066514

81066514: 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: 81066514Antifungal Pump Inhibitors · compound_name
MolClass ID: 29987
InChIKey: VTFPZEDGWAEVDL-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)OC(=O)n2cc(CCO)c1ccccc12
Standard InChI: InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-10-11(8-9-17)12-6-4-5-7-13(12)16/h4-7,10,17H,8-9H2,1-3H3
Stored Murcko scaffold: [N]1C=Cc2ccccc12

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.

14742101#30812
7975528#31641
14739494#40894
14721319#48516
4261444#52076

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.317 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.319; 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 · 81066514