Molecule card · MolClass #25083

123085531

123085531: 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: 123085531Liver Toxcicity · compound_name
MolClass ID: 25083
InChIKey: BDBMLMBYCXNVMC-UHFFFAOYSA-N
Canonical SMILES: CC6(C)(C(=CC=CC=CC=CC3=[N+](CCCCS(=O)(=O)[O-])c2ccc1ccccc1c2C3(C)(C))N(CCCCS(=O)(=O)O)c5ccc4ccccc4c56)
Standard InChI: InChI=1S/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51)
Stored Murcko scaffold: C(C=CC=C1Nc2ccc3ccccc3c2C1)=CC=CC4=[NH+]c5ccc6ccccc6c5C4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 752.985 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.341; 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 · 123085531