Structure of molecule 48463

Molecule card · MolClass #48463

4243234

4243234: 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
4243234Mitochondrial Fusion · compound_name
MolClass ID
48463
InChIKey
RQAQDDQLBLVANV-UHFFFAOYSA-N
Canonical SMILES
COc4ccccc4(NC(=O)C3=C(C)Nc1nnnn1C3(c2ccncc2))
Standard InChI
InChI=1S/C18H17N7O2/c1-11-15(17(26)21-13-5-3-4-6-14(13)27-2)16(12-7-9-19-10-8-12)25-18(20-11)22-23-24-25/h3-10,16H,1-2H3,(H,21,26)(H,20,22,24)
Stored Murcko scaffold
n1nc2NC=C([CH]Nc3ccccc3)C(c4ccncc4)n2n1

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
7
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
106.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
363.374 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.025
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 · 4243234