Molecule card · MolClass #35233

14745082

14745082: 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: 14745082Antifungal Pump Inhibitors · compound_name
MolClass ID: 35233
InChIKey: PUIDNHIQNRMZGS-UHFFFAOYSA-N
Canonical SMILES: CCN4c1ccccc1C(C)(C)C4(=CC=CC3=[N+](CC)c2ccccc2C3(C)(C))
Standard InChI: InChI=1S/C27H33N2/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2/h9-19H,7-8H2,1-6H3/q+1
Stored Murcko scaffold: c1ccc2c(c1)NC(=CC=CC3=[NH+]c4ccccc4C3)C2

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 6.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.27; 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 · 14745082