Molecule card · MolClass #25084

124973752

124973752: 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: 124973752Liver Toxcicity · compound_name
MolClass ID: 25084
InChIKey: BENFXAYNYRLAIU-UHFFFAOYSA-N
Canonical SMILES: NCCCCC(NC(=O)C4CCCN4(C(=O)C3CSSCC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N3))C(=O)NCC(N)=O
Standard InChI: InChI=1S/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)
Stored Murcko scaffold: S1SCC([CH]N2CCCC2)N[CH]CN[CH]CN[CH]C(N[CH]C(N[CH]CC1)Cc3ccccc3)Cc4ccccc4

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.

124965877#25065
14719327#41860

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 31; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 16; CDK 2.12 · 2026-08-19
Rotatable bonds: 31; CDK 2.12 · 2026-08-19
Topological polar surface area: 563.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1227.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: -4.348; 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 · 124973752