Molecule card · MolClass #18523

2143357

2143357: 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: 18523
InChIKey: AFYAOTHDNVHOKY-ZXPNIYPRSA-N
Canonical SMILES: COCCOC(=O)N2C(=O)C8(c1cc(C#CCC(C(=O)OC)C(=O)OC)ccc12)(C(C(=O)NCC(O)c3ccccc3)C6C(=O)OC(c4ccccc4)C(c5ccccc5)N6C8(c7ccc(cc7)OCCO))
Standard InChI: InChI=1S/C55H53N3O14/c1-67-30-31-71-54(66)57-42-27-22-34(14-13-21-40(50(62)68-2)51(63)69-3)32-41(42)55(53(57)65)44(49(61)56-33-43(60)35-15-7-4-8-16-35)46-52(64)72-47(37-19-11-6-12-20-37)45(36-17-9-5-10-18-36)58(46)48(55)38-23-25-39(26-24-38)70-29-28-59/h4-12,15-20,22-27,32,40,43-48,59-60H,21,28-31,33H2,1-3H3,(H,56,61)/t43-,44-,45-,46-,47+,48+,55-/m0/s1
Stored Murcko scaffold: [N]1[CH]C2(c3ccccc13)C([CH]NCCc4ccccc4)C5[CH]OC(c6ccccc6)C(c7ccccc7)N5C2c8ccccc8

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.

2144645#14287
2144725#14293
2144805#14298
2142717#18521
2142077#18522
2143957#18529
2142637#18530
2143317#18531
2142037#18532
2141997#18535
2143277#18536

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 216.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 980.023 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.682; 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.

Auto-fluorescence Prediction
Dataset #13 · 2143357