Molecule card · MolClass #34053

24832102

24832102: 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: 24832102Antifungal Pump Inhibitors · compound_name
MolClass ID: 34053
InChIKey: WQPDOOWOZZHBDR-UHFFFAOYSA-O
Canonical SMILES: Cn4c1ccccc1[n+](C)c4(C=3C(=O)CN(Cc2ccccc2)C=3(N))
Standard InChI: InChI=1S/C20H20N4O/c1-22-15-10-6-7-11-16(15)23(2)20(22)18-17(25)13-24(19(18)21)12-14-8-4-3-5-9-14/h3-11,21H,12-13H2,1-2H3/p+1
Stored Murcko scaffold: c1ccc(cc1)CN2C=C([CH]C2)c3[nH]c4ccccc4[nH+]3

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: 3; 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: 55.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.313; 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 · 24832102