Structure of molecule 40122

Molecule card · MolClass #40122

4247983

4247983: 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
4247983Mitochondrial Fusion · compound_name
MolClass ID
40122
InChIKey
HHGWJJPCDFTVNL-UHFFFAOYSA-N
Canonical SMILES
CC3=CC(=O)N4N=C(N1CCCC(C1)C(=O)NCCc2ccccc2)SC4(=N3)
Standard InChI
InChI=1S/C20H23N5O2S/c1-14-12-17(26)25-19(22-14)28-20(23-25)24-11-5-8-16(13-24)18(27)21-10-9-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13H2,1H3,(H,21,27)
Stored Murcko scaffold
N=1C=C[CH]N2N=C(SC12)N3CCCC([CH]NCCc4ccccc4)C3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
102.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
397.496 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.509
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 · 4247983