Molecule card · MolClass #27814

845715

845715: 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: 845715Antifungal Pump Inhibitors · compound_name
MolClass ID: 27814
InChIKey: YCNIQKRKCKEWDR-UHFFFAOYSA-N
Canonical SMILES: CN1N=C(C=CC1(=O))OCC(N)=O
Standard InChI: InChI=1S/C7H9N3O3/c1-10-7(12)3-2-6(9-10)13-4-5(8)11/h2-3H,4H2,1H3,(H2,8,11)
Stored Murcko scaffold: n1ncccc1

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.

NOCAS_M36#2658
155164-65-1#4895
155164-63-9#5370
155164-64-0#6837
91626-52-7#6868
123-33-1#7427
1044584#16638
2061272#17870
17414030#25675
14728127#25687
7972504#25803
3716843#27556
24808610#27654
842807#29014
24784502#39096
22409814#39907

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 183.165 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.908; 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 · 845715