Structure of molecule 48634

Molecule card · MolClass #48634

4244537

4244537: 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
4244537Mitochondrial Fusion · compound_name
MolClass ID
48634
InChIKey
JNXNSDPHFKFSLD-UHFFFAOYSA-N
Canonical SMILES
Cn2c6ccccc6(c1C(=CN(C(=O)c12)C3CCCC3)C(=O)N4CCN(CC4)c5ccccc5)
Standard InChI
InChI=1S/C28H30N4O2/c1-29-24-14-8-7-13-22(24)25-23(19-32(28(34)26(25)29)21-11-5-6-12-21)27(33)31-17-15-30(16-18-31)20-9-3-2-4-10-20/h2-4,7-10,13-14,19,21H,5-6,11-12,15-18H2,1H3
Stored Murcko scaffold
c1ccc(cc1)N2CCN([CH]C3=CN([CH]c4[nH]c5ccccc5c34)C6CCCC6)CC2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
48.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
454.564 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.05
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 · 4244537