Molecule card · MolClass #30553

861146

861146: 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: 861146Antifungal Pump Inhibitors · compound_name
MolClass ID: 30553
InChIKey: VRVMAUYZMWAGEO-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))c3nn2c(nnc2s3)C4CCCCC4
Standard InChI: InChI=1S/C17H20N4O2S/c1-22-13-9-8-12(10-14(13)23-2)16-20-21-15(18-19-17(21)24-16)11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3
Stored Murcko scaffold: n1nc(n2nc(sc12)-c3ccccc3)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.

860971#43744
862121#44625

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 89.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.826; 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 · 861146