Molecule card · MolClass #32858

24799228

24799228: 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: 24799228Antifungal Pump Inhibitors · compound_name
MolClass ID: 32858
InChIKey: JQZOFNVEAZLCSH-UHFFFAOYSA-N
Canonical SMILES: Cc3ccnn3(CCC(=O)N2CCCC(CCC(=O)NCc1ccccc1(F))C2)
Standard InChI: InChI=1S/C22H29FN4O2/c1-17-10-12-25-27(17)14-11-22(29)26-13-4-5-18(16-26)8-9-21(28)24-15-19-6-2-3-7-20(19)23/h2-3,6-7,10,12,18H,4-5,8-9,11,13-16H2,1H3,(H,24,28)
Stored Murcko scaffold: n1cccn1CC[CH]N2CCCC(C2)CC[CH]NCc3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.602; 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 · 24799228