Molecule card · MolClass #26334

47200407

47200407: 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: 47200407Antifungal Pump Inhibitors · compound_name
MolClass ID: 26334
InChIKey: SSRONEGJEDOMNQ-UHFFFAOYSA-N
Canonical SMILES: [N-]=[N+]=NC2c3ccccc3(C(=O)N2(Cc1ccccc1))
Standard InChI: InChI=1S/C15H12N4O/c16-18-17-14-12-8-4-5-9-13(12)15(20)19(14)10-11-6-2-1-3-7-11/h1-9,14H,10H2
Stored Murcko scaffold: c1ccc(cc1)CN2[CH]c3ccccc3C2

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.

14735533#43387
3714370#43961
7965402#47584

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 32.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.283 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.097; 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 · 47200407