Molecule card · MolClass #35266

14738309

14738309: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14738309Antifungal Pump Inhibitors · compound_name
14738309Mitochondrial Fusion · compound_name
MolClass ID: 35266
InChIKey: WRXPZRFYEQQRLN-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))c5nc(Cn2c4cnccc4(nc2SCc3ccc(C)cc3))c(C)o5
Standard InChI: InChI=1S/C27H26N4O3S/c1-17-5-7-19(8-6-17)16-35-27-30-21-11-12-28-14-23(21)31(27)15-22-18(2)34-26(29-22)20-9-10-24(32-3)25(13-20)33-4/h5-14H,15-16H2,1-4H3
Stored Murcko scaffold: n1ccc2nc(SCc3ccccc3)n(c2c1)Cc4nc(oc4)-c5ccccc5

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.

24839065#34554
14731757#45628

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.587 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.618; 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 · 14738309
Mitochondrial Fusion
Dataset #19 · 14738309