Molecule card · MolClass #32169

47197099

47197099: 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: 47197099Antifungal Pump Inhibitors · compound_name
MolClass ID: 32169
InChIKey: KDXAVSNSNMLCRO-UHFFFAOYSA-N
Canonical SMILES: CN(C(=O)c1cccc(C#CC(C)(C)O)c1)C3CCCN(Cc2ccccc2(F))C3
Standard InChI: InChI=1S/C25H29FN2O2/c1-25(2,30)14-13-19-8-6-10-20(16-19)24(29)27(3)22-11-7-15-28(18-22)17-21-9-4-5-12-23(21)26/h4-6,8-10,12,16,22,30H,7,11,15,17-18H2,1-3H3
Stored Murcko scaffold: [N]([CH]c1ccccc1)C2CN(Cc3ccccc3)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.

No other molecules currently have this stored scaffold.

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.321; 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 · 47197099