Molecule card · MolClass #25121

103770873

103770873: 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: 103770873Liver Toxcicity · compound_name
MolClass ID: 25121
InChIKey: BRUQQQPBMZOVGD-XFKAJCMBSA-N
Canonical SMILES: COc1ccc2CC4N(C)CCC35(C(Oc1c23)C(=O)CCC45(O))
Standard InChI: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
Stored Murcko scaffold: O1c2cccc3c2C45CCNC(C3)C5CC[CH]C14

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 00456#759
Naloxone hydrochloride#1742
11957636#9443
103250876#25345
Cl.Oc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC=C#153797

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.012; 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 · 103770873