Molecule card · MolClass #25995

7976175

7976175: 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: 7976175Antifungal Pump Inhibitors · compound_name
MolClass ID: 25995
InChIKey: SWYQMQMUOJVVQM-UHFFFAOYSA-N
Canonical SMILES: CC=3C(=O)N(OCc1ccccc1)c2ccccc2[N+]=3([O-])
Standard InChI: InChI=1S/C16H14N2O3/c1-12-16(19)18(21-11-13-7-3-2-4-8-13)15-10-6-5-9-14(15)17(12)20/h2-10H,11H2,1H3
Stored Murcko scaffold: O(N1[CH]C=[NH+]c2ccccc21)Cc3ccccc3

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.

4260589#35852
14735089#36057
4262039#36304
4254613#36809
14739217#37405

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.295 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.07; 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 · 7976175