Structure of molecule 40002

Molecule card · MolClass #40002

7965716

7965716: 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
7965716Mitochondrial Fusion · compound_name
MolClass ID
40002
InChIKey
PJZGZFOFOWSCMY-UHFFFAOYSA-N
Canonical SMILES
CC(CCc1ccco1)NC(=O)Cn4ncc3COc2ccccc2c34
Standard InChI
InChI=1S/C20H21N3O3/c1-14(8-9-16-5-4-10-25-16)22-19(24)12-23-20-15(11-21-23)13-26-18-7-3-2-6-17(18)20/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,22,24)
Stored Murcko scaffold
n1cc2c(-c3ccccc3OC2)n1C[CH]NCCCc4occc4

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
3
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
69.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
351.4 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.785
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 7965716