Molecule card · MolClass #40919

4258683

4258683: 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: 4258683Mitochondrial Fusion · compound_name
MolClass ID: 40919
InChIKey: NGCUFROJYDOAAR-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C(=O)c2nnc(O)c1ccccc12
Standard InChI: InChI=1S/C13H15N3O2/c1-3-16(4-2)13(18)11-9-7-5-6-8-10(9)12(17)15-14-11/h5-8H,3-4H2,1-2H3,(H,15,17)
Stored Murcko scaffold: n1ncc2ccccc2c1

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.

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119-39-1#3773
5784-45-2#6838
78859-43-5#7380
4752-10-7#8772
2068115#16650
14722539#26118
24822129#26144
862751#26145
3713749#26290
857159#27319
24829532#28847
24795572#29808
3713615#38820
4242829#39563

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 245.278 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.01; 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.

Mitochondrial Fusion
Dataset #19 · 4258683