Molecule card · MolClass #39772

14724793

14724793: 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: 14724793Mitochondrial Fusion · compound_name
MolClass ID: 39772
InChIKey: TYQDHNGCJZBVNG-VXYIRXSZSA-N
Canonical SMILES: Cc3ccccc3(N=CC=C1C=C(OC(C)(C)O1)c2ccccc2)
Standard InChI: InChI=1S/C21H21NO2/c1-16-9-7-8-12-19(16)22-14-13-18-15-20(24-21(2,3)23-18)17-10-5-4-6-11-17/h4-15H,1-3H3/b18-13-,22-14+
Stored Murcko scaffold: N(=CC=C1OCOC(=C1)c2ccccc2)c3ccccc3

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.

14727367#28933
14725162#40426
24807105#42841

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.43; 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 · 14724793