Molecule card · MolClass #35112

17504104

17504104: 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: 17504104Antifungal Pump Inhibitors · compound_name
MolClass ID: 35112
InChIKey: DZHDENGIJQIYTM-KPKJPENVSA-N
Canonical SMILES: C=CCNC(=O)C(=O)NN=Cc1ccco1
Standard InChI: InChI=1S/C10H11N3O3/c1-2-5-11-9(14)10(15)13-12-7-8-4-3-6-16-8/h2-4,6-7H,1,5H2,(H,11,14)(H,13,15)/b12-7+
Stored Murcko scaffold: o1cccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 221.213 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.774; 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 · 17504104