Molecule card · MolClass #30350

81066229

81066229: 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: 81066229Antifungal Pump Inhibitors · compound_name
MolClass ID: 30350
InChIKey: JPNOKHYZPYSUGH-IINYFYTJSA-N
Canonical SMILES: COC(=O)C1=C(CC2CCC1N2(C))c3ccc(F)cc3(F)
Standard InChI: InChI=1S/C16H17F2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)12(8-10)11-5-3-9(17)7-13(11)18/h3,5,7,10,14H,4,6,8H2,1-2H3/t10-,14+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C2=CC3NC(C2)CC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.309 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.705; 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 · 81066229