Molecule card · MolClass #29775

24779348

24779348: 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: 24779348Antifungal Pump Inhibitors · compound_name
MolClass ID: 29775
InChIKey: YNMABTHYZQZTHD-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)N2N=C(C(=O)N(C)C2(=O))c4ccnn4(c3cccc(c3)Cl)
Standard InChI: InChI=1S/C20H16ClN5O3/c1-24-19(27)18(17-9-10-22-25(17)14-6-3-5-13(21)11-14)23-26(20(24)28)15-7-4-8-16(12-15)29-2/h3-12H,1-2H3
Stored Murcko scaffold: [N]1[CH]C(=NN([CH]1)c2ccccc2)c3ccnn3-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.

14730762#39659
14730760#39669
14730717#40348
24820169#43202

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 80.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.826 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.693; 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 · 24779348