Molecule card · MolClass #48557

14741368

14741368: 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: 14741368Mitochondrial Fusion · compound_name
MolClass ID: 48557
InChIKey: OXQGNPBXSOKJHD-UHFFFAOYSA-N
Canonical SMILES: CCCCNC(=O)N2C(=O)Oc1ccc(cc12)Cl
Standard InChI: InChI=1S/C12H13ClN2O3/c1-2-3-6-14-11(16)15-9-7-8(13)4-5-10(9)18-12(15)17/h4-5,7H,2-3,6H2,1H3,(H,14,16)
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
24802433#48755
CCCN(CCC)CN1C(=S)Oc2ccccc12#150984
Clc1ccc2ocnc2c1#154536

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: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.697 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.044; 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 · 14741368