Molecule card · MolClass #38127

17386854

17386854: 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: 17386854Mitochondrial Fusion · compound_name
MolClass ID: 38127
InChIKey: RTSINCDCLUHNIS-UHFFFAOYSA-N
Canonical SMILES: CCOC=3C=NN(c1cc(ncn1)Oc2ccc(C)cc2)C(=O)C=3Cl
Standard InChI: InChI=1S/C17H15ClN4O3/c1-3-24-13-9-21-22(17(23)16(13)18)14-8-15(20-10-19-14)25-12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3
Stored Murcko scaffold: n1cnc(cc1Oc2ccccc2)N3N=CC=C[CH]3

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.

17386367#26199
22412503#39010

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.78 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.085; 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 · 17386854