Molecule card · MolClass #35116

17434079

17434079: 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: 17434079Antifungal Pump Inhibitors · compound_name
MolClass ID: 35116
InChIKey: BXUKXHLSJCDWAG-FNCQTZNRSA-N
Canonical SMILES: CC(C)(CNC(=O)C=Cc1ccc(F)cc1)CNC(=O)C=Cc2ccc(F)cc2
Standard InChI: InChI=1S/C23H24F2N2O2/c1-23(2,15-26-21(28)13-7-17-3-9-19(24)10-4-17)16-27-22(29)14-8-18-5-11-20(25)12-6-18/h3-14H,15-16H2,1-2H3,(H,26,28)(H,27,29)/b13-7+,14-8+
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]NCCCN[CH]C=Cc2ccccc2

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.

LOPAC 01253#1066
Oc1ccc(cc1O)C=C(C#N)C(=O)NCCCNC(=O)C(=Cc1ccc(O)c(O)c1)C#N#154090

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.56; 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 · 17434079