Structure of molecule 48623

Molecule card · MolClass #48623

4249045

4249045: 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
4249045Mitochondrial Fusion · compound_name
MolClass ID
48623
InChIKey
OVUVLJZRCWQGGB-XAYXJRQQSA-N
Canonical SMILES
COc4ccc(CCNC(=O)C1CCC(CC1)CN=C2C(=O)C(O)=C2N3CCCC3)cc4(OC)
Standard InChI
InChI=1S/C26H35N3O5/c1-33-20-10-7-17(15-21(20)34-2)11-12-27-26(32)19-8-5-18(6-9-19)16-28-22-23(25(31)24(22)30)29-13-3-4-14-29/h7,10,15,18-19,31H,3-6,8-9,11-14,16H2,1-2H3,(H,27,32)/b28-22+
Stored Murcko scaffold
N(=C1[CH]C=C1N2CCCC2)CC3CCC([CH]NCCc4ccccc4)CC3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
100.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
469.574 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.3
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 · 4249045