Structure of molecule 30049

Molecule card · MolClass #30049

22412981

22412981: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
22412981Antifungal Pump Inhibitors · compound_name
22412981Mitochondrial Fusion · compound_name
MolClass ID
30049
InChIKey
FHYYGQBZANJZIV-LFIBNONCSA-N
Canonical SMILES
CN3C(=O)N(N=Cc1ccccc1)c2ccccc23
Standard InChI
InChI=1S/C15H13N3O/c1-17-13-9-5-6-10-14(13)18(15(17)19)16-11-12-7-3-2-4-8-12/h2-11H,1H3/b16-11+
Stored Murcko scaffold
n1cn(N=Cc2ccccc2)c3ccccc13

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.

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
35.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
251.284 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.063
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 22412981

  • Mitochondrial Fusion

    Dataset #19 · 22412981