Molecule card · MolClass #18521

2142717

2142717: 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: 18521
InChIKey: LNUVNZYCTURCQP-MJSQQCFASA-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(c7ccccc7(OCCO)))
Standard InChI: InChI=1S/C55H53N3O14/c1-67-30-31-71-54(66)57-41-27-26-34(16-15-24-39(50(62)68-2)51(63)69-3)32-40(41)55(53(57)65)44(49(61)56-33-42(60)35-17-7-4-8-18-35)46-52(64)72-47(37-21-11-6-12-22-37)45(36-19-9-5-10-20-36)58(46)48(55)38-23-13-14-25-43(38)70-29-28-59/h4-14,17-23,25-27,32,39,42,44-48,59-60H,24,28-31,33H2,1-3H3,(H,56,61)/t42-,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
2142077#18522
2143357#18523
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.

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

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 2142717