Molecule card · MolClass #25299

103333818

103333818: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 103333818Liver Toxcicity · compound_name
855775Mitochondrial Fusion · compound_name
MolClass ID: 25299
InChIKey: QMBJSIBWORFWQT-DFXBJWIESA-N
Canonical SMILES: CC(=O)OC2(CCC1C3C=C(C4=CC(=O)CCC4(C)(C3(CCC12(C))))Cl)(C(C)=O)
Standard InChI: InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1
Stored Murcko scaffold: C=1[CH]CCC2C1C=CC3C2CCC4CCCC34

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.

Canrenoic acid potassium salt#1762
Dydrogesterone#1882
Megestrol acetate#1932
Nomegestrol acetate#1999
MEGESTROL ACETATE#2070
CANRENOIC ACID, POTASSIUM SALT#2234
CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC21C#155069
CC(=O)OC1(CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C)C(C)=O#155094
CC(=O)OC1(CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC21C)C(C)=O#155139
[K+].[O-]C(=O)CCC1(O)CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC21C#155434
CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C)C(C)=O#156114

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.928 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.39; 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 · 103333818
Mitochondrial Fusion
Dataset #19 · 855775