Molecule card · MolClass #40374

24708059

24708059: 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: 24708059Mitochondrial Fusion · compound_name
MolClass ID: 40374
InChIKey: YBPGPXLGJYHWOT-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C3=C(C)N(CCCC(=O)O)C(=O)NC3(c1cc2OCOc2(cc1[N+](=O)[O-]))
Standard InChI: InChI=1S/C18H19N3O9/c1-9-15(17(24)28-2)16(19-18(25)20(9)5-3-4-14(22)23)10-6-12-13(30-8-29-12)7-11(10)21(26)27/h6-7,16H,3-5,8H2,1-2H3,(H,19,25)(H,22,23)
Stored Murcko scaffold: [N]1C=CC(N[CH]1)c2ccc3OCOc3c2

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.

7977321#30202
24782697#40655
24809929#43061
7972777#43818
24809511#44056

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.8; 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 · 24708059