Molecule card · MolClass #25489

104234351

104234351: 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: 104234351Liver Toxcicity · compound_name
MolClass ID: 25489
InChIKey: PIEUQSKUWLMALL-TWCHPBGPSA-N
Canonical SMILES: CCCCCOc1ccc(cc1)c2cc(no2)c3ccc(cc3)C(=O)NC4CC(O)C(O)NC(=O)C7C(O)C(C)CN7(C(=O)C(NC(=O)C(NC(=O)C5CC(O)CN5(C(=O)C(NC4(=O))C(C)O))C(O)C(O)c6ccc(O)c(c6)OS(=O)(=O)O)C(O)CC(N)=O)
Standard InChI: InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25?,26?,31?,34-,35?,37?,38+,42?,43?,44-,45?,46?,47-,48-,52+/m0/s1
Stored Murcko scaffold: n1oc(cc1-c2ccc(cc2)[CH]NC3[CH]NC[CH]N4CCCC4[CH]NC([CH]NC[CH]N5CCCC5[CH]NCCC3)CCc6ccccc6)-c7ccccc7

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: 28; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 16; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 518.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1270.278 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.463; 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 · 104234351