Molecule card · MolClass #50672

17504674

17504674: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17504674Mitochondrial Fusion · compound_name
MolClass ID: 50672
InChIKey: DCGUKHULKAAOPB-QBLSGNHRSA-N
Canonical SMILES: CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)(C3=CCC4C(C)(C)C(=O)CCC4(C)(C3(CCC12(C))))
Standard InChI: InChI=1S/C30H50O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,28+,29-,30+/m0/s1
Stored Murcko scaffold: C1=C2C3CCCC3CCC2C4CC[CH]CC4C1

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.

CC(C)C(C)C=CC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC21C#156206

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.717 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.758; 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 · 17504674