Molecule card · MolClass #36000

24708233

24708233: 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: 24708233Mitochondrial Fusion · compound_name
MolClass ID: 36000
InChIKey: YURKSHDYKUHIMW-DZKIICNBSA-N
Canonical SMILES: CCC(C)C(C(=O)N1CCNCC1)n2cc(nn2)C(N)CC(C)C
Standard InChI: InChI=1S/C17H32N6O/c1-5-13(4)16(17(24)22-8-6-19-7-9-22)23-11-15(20-21-23)14(18)10-12(2)3/h11-14,16,19H,5-10,18H2,1-4H3/t13-,14-,16-/m0/s1
Stored Murcko scaffold: n1nn(cc1)C[CH]N2CCNCC2

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.

57267446#26960
24708144#29998
24707806#35764
24707814#35826
24708143#35831
24708104#35882
24707868#35916
24708164#35968
24708065#36013
24707893#36130
24708114#36185
24707965#36195

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.476 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.524; 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 · 24708233