Molecule card · MolClass #31682

26658840

26658840: 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: 26658840Antifungal Pump Inhibitors · compound_name
MolClass ID: 31682
InChIKey: SCHLMTWQJKQOGO-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c3c4C(=O)N(C)C(=O)N(C)c4(cn3(c2ccccc2(O)))
Standard InChI: InChI=1S/C21H19N3O4/c1-22-16-12-24(15-6-4-5-7-17(15)25)19(13-8-10-14(28-3)11-9-13)18(16)20(26)23(2)21(22)27/h4-12,25H,1-3H3
Stored Murcko scaffold: n1cnc2cn(-c3ccccc3)c(-c4ccccc4)c2c1

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.

863210#37483
4244907#37766
851194#38351
863049#44864
862749#44883
859762#44990

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 75.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.296; 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 · 26658840