Molecule card · MolClass #35341

14724052

14724052: 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: 14724052Antifungal Pump Inhibitors · compound_name
MolClass ID: 35341
InChIKey: CAQVGTGTLHVPML-UHFFFAOYSA-N
Canonical SMILES: CN5c1ccccc1C(C)(C)C5(=CC=CC4=[N+](C)c3ccc2ccccc2c3C4(C)(C))
Standard InChI: InChI=1S/C29H31N2/c1-28(2)22-14-9-10-15-23(22)30(5)25(28)16-11-17-26-29(3,4)27-21-13-8-7-12-20(21)18-19-24(27)31(26)6/h7-19H,1-6H3/q+1
Stored Murcko scaffold: c1ccc2c(c1)ccc3[NH+]=C(C=CC=C4Nc5ccccc5C4)Cc32

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 6.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 407.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.856; 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 · 14724052