Molecule card · MolClass #25207

103574465

103574465: 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: 103574465Liver Toxcicity · compound_name
MolClass ID: 25207
InChIKey: RKUNBYITZUJHSG-UIDSBSESSA-N
Canonical SMILES: CN3C1CCC3(CC(C1)OC(=O)C(CO)c2ccccc2)
Standard InChI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14-,16?/m1/s1
Stored Murcko scaffold: O([CH]Cc1ccccc1)C2CC3NC(CC3)C2

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.

LOPAC 00164#123
LOPAC 00938#534
Homatropine hydrobromide (R,S)#1448
Hyoscyamine (L)#1455
Atropine#9205
11533003#45587
Br.CN1C2CCC1CC(C2)OC(=O)C(O)c1ccccc1#153958
CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2#155667
CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1.OS(O)(=O)=O#156354

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: 49.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.828; 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 · 103574465