Molecule card · MolClass #28426

26669971

26669971: 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: 26669971Antifungal Pump Inhibitors · compound_name
MolClass ID: 28426
InChIKey: BFQOVSMVYOQIMB-UHFFFAOYSA-N
Canonical SMILES: COCCNCc1nc(O)c3c(n1)sc(C)c3(c2ccccc2)
Standard InChI: InChI=1S/C17H19N3O2S/c1-11-14(12-6-4-3-5-7-12)15-16(21)19-13(20-17(15)23-11)10-18-8-9-22-2/h3-7,18H,8-10H2,1-2H3,(H,19,20,21)
Stored Murcko scaffold: n1cnc2scc(-c3ccccc3)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.

1438367#15092
1944102#15576
22402368#38695
24828528#42045

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.035; 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 · 26669971