Molecule card · MolClass #51803

14727720

14727720: 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: 14727720Mitochondrial Fusion · compound_name
MolClass ID: 51803
InChIKey: FYASEYBMRPOWCR-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C2CN(C#N)N(c1ccc(cc1)Cl)C24(c5ccccc5(c3ccccc34))
Standard InChI: InChI=1S/C24H18ClN3O2/c1-30-23(29)22-14-27(15-26)28(17-12-10-16(25)11-13-17)24(22)20-8-4-2-6-18(20)19-7-3-5-9-21(19)24/h2-13,22H,14H2,1H3
Stored Murcko scaffold: c1ccc(cc1)N2NCCC32c4ccccc4-c5ccccc53

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.

14727719#29237
14727718#51800

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.872 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.651; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14727720