Molecule card · MolClass #43616

14722247

14722247: 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: 14722247Mitochondrial Fusion · compound_name
MolClass ID: 43616
InChIKey: VTJWFHDGTVCQGD-UHFFFAOYSA-N
Canonical SMILES: COc1cc(ccc1(OC(C)C))C3NC(=O)C(C#N)=C(N3(c2ccccc2))S
Standard InChI: InChI=1S/C21H21N3O3S/c1-13(2)27-17-10-9-14(11-18(17)26-3)19-23-20(25)16(12-22)21(28)24(19)15-7-5-4-6-8-15/h4-11,13,19,28H,1-3H3,(H,23,25)
Stored Murcko scaffold: c1ccc(cc1)N2C=C[CH]NC2c3ccccc3

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.

24796314#41767
24806538#44223
24806436#44282
14727195#44960

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.18; 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 · 14722247