Molecule card · MolClass #25270

103436517

103436517: 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: 103436517Liver Toxcicity · compound_name
MolClass ID: 25270
InChIKey: AHLBNYSZXLDEJQ-FWEHEUNISA-N
Canonical SMILES: CCCCCCCCCCCC(CC1OC(=O)C1(CCCCCC))OC(=O)C(CC(C)C)NC=O
Standard InChI: InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
Stored Murcko scaffold: O1[CH]CC1

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.

NOCAS_M183#4674
1955-45-9#5116
57-57-8#6474
CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O#155990

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 24; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.736 g/mol; CDK 2.12 · 2026-08-19
XLogP: 10.261; 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.

Liver Toxcicity
Dataset #17 · 103436517