Molecule card · MolClass #29994

49675851

49675851: 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: 49675851Antifungal Pump Inhibitors · compound_name
MolClass ID: 29994
InChIKey: BJFXICTTWGARCG-UHFFFAOYSA-N
Canonical SMILES: N#Cc1ccc(cc1)C2NC(=NO2)c3ccccc3
Standard InChI: InChI=1S/C15H11N3O/c16-10-11-6-8-13(9-7-11)15-17-14(18-19-15)12-4-2-1-3-5-12/h1-9,15H,(H,17,18)
Stored Murcko scaffold: N=1OC(NC1c2ccccc2)c3ccccc3

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.

3714657#26639
47195272#27511
49673039#31962
14746003#41013
14745846#42503

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: 57.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 249.268 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.99; 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 · 49675851