Structure of molecule 40381

Molecule card · MolClass #40381

4251613

4251613: 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
4251613Mitochondrial Fusion · compound_name
MolClass ID
40381
InChIKey
PNKOOWZWQWLUHD-UHFFFAOYSA-N
Canonical SMILES
CC4CC(C)CN(CCCNC(=O)C1CCCN1C3=NN2C(=O)C=C(C)N=C2S3)C4
Standard InChI
InChI=1S/C21H32N6O2S/c1-14-10-15(2)13-25(12-14)8-5-7-22-19(29)17-6-4-9-26(17)21-24-27-18(28)11-16(3)23-20(27)30-21/h11,14-15,17H,4-10,12-13H2,1-3H3,(H,22,29)
Stored Murcko scaffold
N=1C=C[CH]N2N=C(SC12)N3CCCC3[CH]NCCCN4CCCCC4

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
105.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
432.585 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.385
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 · 4251613