Molecule card · MolClass #25099

104234256

104234256: 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: 104234256Liver Toxcicity · compound_name
MolClass ID: 25099
InChIKey: CIDUJQMULVCIBT-MQDUPKMGSA-N
Canonical SMILES: CCNC3CC(N)C(OC1OC(CN)=CCC1(N))C(O)C3(OC2OCC(C)(O)C(NC)C2(O))
Standard InChI: InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1
Stored Murcko scaffold: O1C=CCCC1OC2CCCC(OC3OCCCC3)C2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 199.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.815; 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 · 104234256