Molecule card · MolClass #26581

26664728

26664728: 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: 26664728Antifungal Pump Inhibitors · compound_name
MolClass ID: 26581
InChIKey: SBXGOERQHDSINM-UHFFFAOYSA-N
Canonical SMILES: NCC(=O)c2cccc1ccc[n+]([O-])c12
Standard InChI: InChI=1S/C11H10N2O2/c12-7-10(14)9-5-1-3-8-4-2-6-13(15)11(8)9/h1-6H,7,12H2
Stored Murcko scaffold: c1ccc2[nH+]cccc2c1

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.

4637-56-3#8546
1613-37-2#8783
56-57-5#8825
1127-45-3#8873
24813747#25806
26666021#25947
4247650#26800
26660394#27348
22416112#29802
17411566#31480
22407119#34878
24809595#49382

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 202.21 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.463; 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 · 26664728