Structure of molecule 49631

Molecule card · MolClass #49631

24790189

24790189: 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
24790189Mitochondrial Fusion · compound_name
MolClass ID
49631
InChIKey
VTQXXHXXOWGUNC-UHFFFAOYSA-N
Canonical SMILES
NC(N3N=C(c1ccc(cc1)[N+](=O)[O-])C(N=Nc2ccc(cc2)Cl)=C3(O))=S
Standard InChI
InChI=1S/C16H11ClN6O3S/c17-10-3-5-11(6-4-10)19-20-14-13(21-22(15(14)24)16(18)27)9-1-7-12(8-2-9)23(25)26/h1-8,24H,(H2,18,27)
Stored Murcko scaffold
[N]1N=C(C(N=Nc2ccccc2)=C1)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
164.02 Ų
CDK 2.12 · 2026-08-19
Molecular weight
402.817 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.487
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.

  • Mitochondrial Fusion

    Dataset #19 · 24790189