Molecule card · MolClass #30552

26659958

26659958: 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: 26659958Antifungal Pump Inhibitors · compound_name
MolClass ID: 30552
InChIKey: FWTJSMKUGQXZDS-UHFFFAOYSA-M
Canonical SMILES: C=CCN1C(=O)NC(=O)C(C(C)=O)=C1([O-])
Standard InChI: InChI=1S/C9H10N2O4/c1-3-4-11-8(14)6(5(2)12)7(13)10-9(11)15/h3,14H,1,4H2,2H3,(H,10,13,15)/p-1
Stored Murcko scaffold: [N]1C=C[CH]N[CH]1

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.

LOPAC 00403#1135
LOPAC 00335#1155
61422-45-5#3463
87009-12-9#6320
133762-80-8#7098
447196#9609
47193865#26210
4262965#29277
17517328#29693
24785422#29889
24788142#32072
24827999#33480
17507773#35836
24811642#36148
24834795#36359
24829047#36548
24830390#36774
17516609#36779
24830249#38927
24817452#39775

View all molecules with this scaffold →

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: 89.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 209.179 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.621; 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 · 26659958