Molecule card · MolClass #28216

49669983

49669983: 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: 49669983Antifungal Pump Inhibitors · compound_name
MolClass ID: 28216
InChIKey: KNIWCJAMFQCWIX-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)n3nnc2C(=O)N(C=Nc23)C(C)C(=O)OC
Standard InChI: InChI=1S/C15H15N5O4/c1-9(15(22)24-3)19-8-16-13-12(14(19)21)17-18-20(13)10-5-4-6-11(7-10)23-2/h4-9H,1-3H3
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.

49676848#27297
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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.311 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.014; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 49669983