Molecule card · MolClass #48390

17407380

17407380: 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: 17407380Mitochondrial Fusion · compound_name
MolClass ID: 48390
InChIKey: ORGQCORWSNJSAD-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)CNC(=O)C35(CN(Cc2ccccc2)CC5(C(=NO3)c4ccc(cc4)[N+](=O)[O-]))
Standard InChI: InChI=1S/C27H26N4O5/c1-35-23-13-7-19(8-14-23)15-28-26(32)27-18-30(16-20-5-3-2-4-6-20)17-24(27)25(29-36-27)21-9-11-22(12-10-21)31(33)34/h2-14,24H,15-18H2,1H3,(H,28,32)
Stored Murcko scaffold: N=1OC2([CH]NCc3ccccc3)CN(Cc4ccccc4)CC2C1c5ccccc5

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.

17410087#43876
17407409#47284
17407412#47652
17407417#48157

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.059; 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 · 17407380