Molecule card · MolClass #25871

51087949

51087949: 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: 51087949Antifungal Pump Inhibitors · compound_name
MolClass ID: 25871
InChIKey: XJGFWWJLMVZSIG-UHFFFAOYSA-O
Canonical SMILES: Nc1c3ccccc3([n+]c2ccccc12)
Standard InChI: InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)/p+1
Stored Murcko scaffold: c1ccc2[nH+]c3ccccc3cc2c1

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.

75586-69-5#7564
75605-59-3#8352
75586-70-8#8443
5776-38-5#8690
5776-39-6#8780
86-40-8#8871
[ClH-].C[n+]1c2cc(N)ccc2cc2ccc(N)cc21#151971

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 195.24 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.701; 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 · 51087949