Molecule card · MolClass #27543

14729329

14729329: 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: 14729329Antifungal Pump Inhibitors · compound_name
MolClass ID: 27543
InChIKey: WATLGMXWCKXWAM-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)N(C)C4(c1ccccc1)(N(C(=O)NC34(c2ccccc2))C(C)(C)C)
Standard InChI: InChI=1S/C22H26N4O2/c1-20(2,3)26-18(27)23-21(16-12-8-6-9-13-16)22(26,17-14-10-7-11-15-17)25(5)19(28)24(21)4/h6-15H,1-5H3,(H,23,27)
Stored Murcko scaffold: [N]1[CH][N]C2(N[CH][N]C12c3ccccc3)c4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.07; 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 · 14729329