Structure of molecule 45480

Molecule card · MolClass #45480

4265230

4265230: 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
4265230Mitochondrial Fusion · compound_name
MolClass ID
45480
InChIKey
NESWJROMVQRKKI-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)NC(=O)c2oc3CC(C)(C)CC(=O)c3(c2(C))
Standard InChI
InChI=1S/C19H21NO3/c1-11-5-7-13(8-6-11)20-18(22)17-12(2)16-14(21)9-19(3,4)10-15(16)23-17/h5-8H,9-10H2,1-4H3,(H,20,22)
Stored Murcko scaffold
o1c([CH]Nc2ccccc2)cc3[CH]CCCc13

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
59.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
311.376 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.577
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 · 4265230