Molecule card · MolClass #25198

123094741

123094741: 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: 123094741Liver Toxcicity · compound_name
MolClass ID: 25198
InChIKey: BIDNLKIUORFRQP-FLODCBCLSA-N
Canonical SMILES: CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N2CC(CC2(C(=O)O))C3CCCCC3)C(C)C
Standard InChI: InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30+,39+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CCCCPC[CH]N2CCC(C2)C3CCCCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 563.664 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.309; 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 · 123094741