Molecule card · MolClass #27297

49676848

49676848: 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: 49676848Antifungal Pump Inhibitors · compound_name
MolClass ID: 27297
InChIKey: HTJCGYIPGVMACT-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CC(=O)CSc3ncnc2c3(nnn2(c1ccccc1))
Standard InChI: InChI=1S/C16H15N5O3S/c1-2-24-13(23)8-12(22)9-25-16-14-15(17-10-18-16)21(20-19-14)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3
Stored Murcko scaffold: n1nn(c2ncncc12)-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.

49669983#28216
4241097#29703
24815958#37088
7970427#37845
24815955#37905
4250765#38544
4240956#39103
4246789#39433
4247314#40475
7971173#41492
4241749#41498
4242366#42990
4244426#43017
4245271#45270
4247442#46875
4249063#48462

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 125.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.389 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.743; 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 · 49676848