Molecule card · MolClass #51198

17402248

17402248: 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: 17402248Mitochondrial Fusion · compound_name
MolClass ID: 51198
InChIKey: ZQGPJNGWDWULOP-BUHFOSPRSA-N
Canonical SMILES: CCOc1cccc(c1)Oc2ncccc2(C(=O)C(C#N)=CN(C)C)
Standard InChI: InChI=1S/C19H19N3O3/c1-4-24-15-7-5-8-16(11-15)25-19-17(9-6-10-21-19)18(23)14(12-20)13-22(2)3/h5-11,13H,4H2,1-3H3/b14-13+
Stored Murcko scaffold: n1ccccc1Oc2ccccc2

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.

1562566#17361
26730557#32827
26727029#33060
24826987#33265
26729056#33535
17410545#47614
RF 05259#57422
NNC(=O)c1cccnc1Oc1ccccc1#154205
Cc1cc(Cl)ccc1Oc1ccc(N)cn1#154284
[O-][N+](=O)c1cccnc1Oc1ccc(Cl)cc1#154313
CCOC(=O)c1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1#154961
Clc1ccc(Oc2ccc(cn2)C#N)cc1#154975
NC(=S)c1ccc(Oc2ccc(Cl)cc2)nc1#154976

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.365; 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 · 17402248