Molecule card · MolClass #37804

14735740

14735740: 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: 14735740Mitochondrial Fusion · compound_name
MolClass ID: 37804
InChIKey: ICNYQYGZWUGUFF-VCHYOVAHSA-N
Canonical SMILES: CCOC(=O)c3cc2C(=O)c1ccccc1n2c3(N=CN(C)C)
Standard InChI: InChI=1S/C17H17N3O3/c1-4-23-17(22)12-9-14-15(21)11-7-5-6-8-13(11)20(14)16(12)18-10-19(2)3/h5-10H,4H2,1-3H3/b18-10+
Stored Murcko scaffold: c1ccc2c(c1)cc3cccn32

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.

4257636#30058
26659839#30622
4240568#38272

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.618; 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 · 14735740