Molecule card · MolClass #48695

14727384

14727384: 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: 14727384Mitochondrial Fusion · compound_name
MolClass ID: 48695
InChIKey: XAKPHQUYGHMAGO-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1Cl)C4=NCc2nnc(C)n2c3ccc(cc34)Cl
Standard InChI: InChI=1S/C18H14Cl2N4O/c1-10-22-23-17-9-21-18(11-3-6-16(25-2)14(20)7-11)13-8-12(19)4-5-15(13)24(10)17/h3-8H,9H2,1-2H3
Stored Murcko scaffold: n1nc2n(c1)-c3ccccc3C(=NC2)c4ccccc4

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.

29975-16-4#6892
28911-01-5#7210
Alprazolam#9342
14727391#25983
22415004#46622
AZM1071#93049
AZM1087#93065

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.237 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.037; 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 · 14727384