Molecule card · MolClass #39383

4249470

4249470: 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: 4249470Mitochondrial Fusion · compound_name
MolClass ID: 39383
InChIKey: RBIMOCNCXCOONR-UHFFFAOYSA-N
Canonical SMILES: CC2=CC=CN3C(=O)c4cc(C(=O)NCCCn1ccnc1)n(C)c4(N=C23)
Standard InChI: InChI=1S/C19H20N6O2/c1-13-5-3-9-25-16(13)22-17-14(19(25)27)11-15(23(17)2)18(26)21-6-4-8-24-10-7-20-12-24/h3,5,7,9-12H,4,6,8H2,1-2H3,(H,21,26)
Stored Murcko scaffold: n1ccn(c1)CCCN[CH]c2cc3[CH]N4C=CC=CC4=Nc3[nH]2

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.

3241215#10026
864683#37725

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.054; 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 · 4249470