Molecule card · MolClass #7471

NOCAS_M186

NOCAS_M186: 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: 7471
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)NCCCCN=C(N)N
Standard InChI: null
Stored Murcko scaffold: n1cnc(cc1)[CH]NC([CH]NCCC[CH]NC[CH]NCCc2nc(cs2)-c3nccs3)C(OC4OCCCC4OC5OCCCC5)c6nc[nH]c6

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: 22; CDK 2.12 · 2026-08-19
Rotatable bonds: 42; CDK 2.12 · 2026-08-19
Topological polar surface area: 747.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1425.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: -10.771; 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.

Toxicity Benchmark
Dataset #5 · NOCAS_M186