Molecule card · MolClass #30172

49668721

49668721: 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: 49668721Antifungal Pump Inhibitors · compound_name
MolClass ID: 30172
InChIKey: BYRMZCYXWCHGGB-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)NC(c1cccc(F)c1)C=2C(=O)CC(C)(C)CC=23
Standard InChI: InChI=1S/C17H19FN2O2/c1-17(2)8-12-14(13(21)9-17)15(19-16(22)20(12)3)10-5-4-6-11(18)7-10/h4-7,15H,8-9H2,1-3H3,(H,19,22)
Stored Murcko scaffold: [N]1[CH]NC(c2ccccc2)C=3[CH]CCCC13

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.

CN1C(=O)NC(c2ccccc2Cl)C2C(=O)CC(C)(C)CC1=2#150924

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.116; 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 · 49668721