Structure of molecule 8122

Molecule card · MolClass #8122

88266-67-5

88266-67-5: 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

MolClass ID
8122
InChIKey
Not recorded
Canonical SMILES
CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1(C))C(CC(N)=O)NCC(N)C(N)=O)C(OC3OC(CO)C(O)C(O)C3(OC2OC(CO)C(O)C(OC(N)=O)C2(O)))c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCN(C)CCC(N(C)c8ccc(OCc7ccccc7)c(c8)OCc9ccccc9)N(C)c%11ccc(OCc%10ccccc%10)c(c%11)OCc%12ccccc%12
Standard InChI
null
Stored Murcko scaffold
n1cnc(cc1)[CH]NC([CH]NCCC[CH]NC[CH]NCCc2nc(cs2)-c3nc(cs3)[CH]NCCCNCCC(Nc4ccc(OCc5ccccc5)c(OCc6ccccc6)c4)Nc7ccc(OCc8ccccc8)c(OCc9ccccc9)c7)C(OC%10OCCCC%10OC%11OCCCC%11)c%12nc[nH]c%12

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
40
CDK 2.12 · 2026-08-19
Hydrogen bond donors
20
CDK 2.12 · 2026-08-19
Rotatable bonds
60
CDK 2.12 · 2026-08-19
Topological polar surface area
730.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
2060.315 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.584
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Ames Categorization

    Dataset #6 · 88266-67-5