Molecule card · MolClass #51796

14727952

14727952: 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: 14727952Mitochondrial Fusion · compound_name
MolClass ID: 51796
InChIKey: WWRPLVWTWTUOKJ-XDHOZWIPSA-N
Canonical SMILES: C#CCN(C)CCC=C1c3ccccc3(CSc2ccccc12)
Standard InChI: InChI=1S/C21H21NS/c1-3-14-22(2)15-8-12-19-18-10-5-4-9-17(18)16-23-21-13-7-6-11-20(19)21/h1,4-7,9-13H,8,14-16H2,2H3/b19-12+
Stored Murcko scaffold: S1c2ccccc2[CH]c3ccccc3C1

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.

Dosulepin hydrochloride#1788
103327523#25302
Cl.CN(C)CCC=C1c2ccccc2CSc2ccccc21#155391

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 28.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.824; 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 · 14727952