Molecule card · MolClass #31273

864817

864817: 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: 864817Antifungal Pump Inhibitors · compound_name
MolClass ID: 31273
InChIKey: AYDDWMFQUATJEM-UHFFFAOYSA-N
Canonical SMILES: CCOc1cc(cc(OCC)c1(OCC))c3nn2cnnc2s3
Standard InChI: InChI=1S/C15H18N4O3S/c1-4-20-11-7-10(8-12(21-5-2)13(11)22-6-3)14-18-19-9-16-17-15(19)23-14/h7-9H,4-6H2,1-3H3
Stored Murcko scaffold: n1nc2sc(nn2c1)-c3ccccc3

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.

3027125#14972
4262145#36991
7965304#39134
845708#40226
7965739#41373
864803#44602
865820#48278

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.861; 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 · 864817