Structure of molecule 52017

Molecule card · MolClass #52017

7970710

7970710: 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
7970710Mitochondrial Fusion · compound_name
MolClass ID
52017
InChIKey
ULMHFADXHBTPDD-UHFFFAOYSA-N
Canonical SMILES
CCCn4c(CN(Cc1ccccc1)Cc2ccccc2)nc3c4(C(=O)N(C)C(=O)N3(C))
Standard InChI
InChI=1S/C25H29N5O2/c1-4-15-30-21(26-23-22(30)24(31)28(3)25(32)27(23)2)18-29(16-19-11-7-5-8-12-19)17-20-13-9-6-10-14-20/h5-14H,4,15-18H2,1-3H3
Stored Murcko scaffold
n1cnc2nc([nH]c2c1)CN(Cc3ccccc3)Cc4ccccc4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
61.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
431.531 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.809
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 · 7970710