Structure of molecule 45520

Molecule card · MolClass #45520

4251012

4251012: 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
4251012Mitochondrial Fusion · compound_name
MolClass ID
45520
InChIKey
KXUMMGRAULKKMW-UHFFFAOYSA-N
Canonical SMILES
CC3CCCC(NC(=O)CC1Nc2ccccc2(NC1(=O)))C3(C)
Standard InChI
InChI=1S/C18H25N3O2/c1-11-6-5-9-13(12(11)2)20-17(22)10-16-18(23)21-15-8-4-3-7-14(15)19-16/h3-4,7-8,11-13,16,19H,5-6,9-10H2,1-2H3,(H,20,22)(H,21,23)
Stored Murcko scaffold
c1ccc2NC([CH]Nc2c1)C[CH]NC3CCCCC3

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
5
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
70.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
315.411 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.308
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 · 4251012