Structure of molecule 42412

Molecule card · MolClass #42412

14741139

14741139: 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
14741139Mitochondrial Fusion · compound_name
MolClass ID
42412
InChIKey
OBDULIDEUMLMLL-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)NC7=Nc2ccccc2N6C7(=Nc4c(c(C)nn4(c3ccccc3))C6(c5ccc(O)c(O)c5))
Standard InChI
InChI=1S/C32H26N6O2/c1-19-12-15-22(16-13-19)33-30-32-35-31-28(20(2)36-38(31)23-8-4-3-5-9-23)29(21-14-17-26(39)27(40)18-21)37(32)25-11-7-6-10-24(25)34-30/h3-18,29,39-40H,1-2H3,(H,33,34)
Stored Murcko scaffold
n1cc2c(N=C3C(=Nc4ccccc4N3C2c5ccccc5)Nc6ccccc6)n1-c7ccccc7

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
98.27 Ų
CDK 2.12 · 2026-08-19
Molecular weight
526.589 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.584
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 · 14741139