Molecule card · MolClass #30953

7974038

7974038: 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: 7974038Antifungal Pump Inhibitors · compound_name
MolClass ID: 30953
InChIKey: SONJVEWBAAHKRQ-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C=C(C1)Nc2ccc(cc2)OCC(F)(F)C(F)F)
Standard InChI: InChI=1S/C17H19F4NO2/c1-16(2)8-12(7-13(23)9-16)22-11-3-5-14(6-4-11)24-10-17(20,21)15(18)19/h3-7,15,22H,8-10H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)NC2=C[CH]CCC2

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.

1921682#17232
22415547#29005
49642208#29486
856049#31386
7975937#33261
24826052#33691
49644128#33927
856471#42350
856250#44026
4263815#45948
24804054#47579
22401983#48405
7973634#48818

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: 38.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.618; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 7974038