Molecule card · MolClass #27556

3716843

3716843: 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: 3716843Antifungal Pump Inhibitors · compound_name
MolClass ID: 27556
InChIKey: HPYLRCBYUYKMLK-UHFFFAOYSA-N
Canonical SMILES: CCCCN1N=C(C=CC1(=O))C(=O)O
Standard InChI: InChI=1S/C9H12N2O3/c1-2-3-6-11-8(12)5-4-7(10-11)9(13)14/h4-5H,2-3,6H2,1H3,(H,13,14)
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
24808610#27654
845715#27814
842807#29014
24784502#39096
22409814#39907

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 196.204 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.081; 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 · 3716843