Molecule card · MolClass #36114

855989

855989: 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: 855989Mitochondrial Fusion · compound_name
MolClass ID: 36114
InChIKey: KPJZHOPZRAFDTN-ZRGWGRIASA-N
Canonical SMILES: CCC(CO)NC(=O)C2C=C1c4cccc3c4(c(CC1N(C)C2)cn3(C))
Standard InChI: InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1
Stored Murcko scaffold: c1cc2[nH]cc3c2c(c1)C4=CCCNC4C3

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.

LOPAC 00289#683
LOPAC 01021#713
LOPAC 01038#726
LOPAC 00550#791
Lysergol#1471
Lisuride (S)(-)#1553
Methylergometrine maleate#1655
87633-43-0#5733
87633-43-0#8649
24867517#9675
24867510#9755
24824134#35593
CCC(CO)NC(=O)C1CN(C)C2Cc3cn(C)c4cccc(C2=C1)c34.OC(=O)C=CC(O)=O#153844

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.844; 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 · 855989