Molecule card · MolClass #48755

24802433

24802433: 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: 24802433Mitochondrial Fusion · compound_name
MolClass ID: 48755
InChIKey: SZJOONPVQRFTOM-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(=CN=C(N)Nc1nc2ccccc2(o1))C(=O)OCC
Standard InChI: InChI=1S/C16H18N4O5/c1-3-23-13(21)10(14(22)24-4-2)9-18-15(17)20-16-19-11-7-5-6-8-12(11)25-16/h5-9H,3-4H2,1-2H3,(H3,17,18,19,20)
Stored Murcko scaffold: n1coc2ccccc12

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.

Zoxazolamine#1753
2310-17-0#4371
59-49-4#4798
1912209#15844
1911089#16509
26669801#29091
26671028#32607
24805679#32821
17410242#38727
17507447#46489
17431699#48440
14741368#48557
CCCN(CCC)CN1C(=S)Oc2ccccc12#150984
Clc1ccc2ocnc2c1#154536

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.339 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.861; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24802433