Molecule card · MolClass #40514

14725306

14725306: 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: 14725306Mitochondrial Fusion · compound_name
MolClass ID: 40514
InChIKey: CHAPDRJHOFNNOF-UHFFFAOYSA-N
Canonical SMILES: CCCC(=O)C1=C(CC(C)(C)C(C(=O)OC)C1(=O))NC(C)(C)C
Standard InChI: InChI=1S/C18H29NO4/c1-8-9-12(20)13-11(19-17(2,3)4)10-18(5,6)14(15(13)21)16(22)23-7/h14,19H,8-10H2,1-7H3
Stored Murcko scaffold: C=1[CH]CCCC1

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.

930-68-7#4238
2244-16-8#7836
1616457#15421
8009-8215#24562
17432503#27056
7972534#27514
7976471#28094
7978247#28105
4263694#29847
857747#30611
859334#30628
85148662#32023
24811311#36501
7973286#38337
14725137#41326
24801196#41395
7974495#43382
4247695#45695

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.176; 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 · 14725306