Molecule card · MolClass #14224

2142045

2142045: 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: 14224
InChIKey: UAGZRCPHQXUAJA-OKZLZZNTSA-N
Canonical SMILES: COCCOC(=O)N2c1ccc(C#CCCO)cc1C7(C2(=O))(C(C(N)=O)C5C(=O)OC(c3ccccc3)C(c4ccccc4)N5C7(c6ccc(cc6)OCCO))
Standard InChI: InChI=1S/C43H41N3O10/c1-53-24-25-55-42(52)45-33-20-15-27(10-8-9-21-47)26-32(33)43(41(45)51)34(39(44)49)36-40(50)56-37(29-13-6-3-7-14-29)35(28-11-4-2-5-12-28)46(36)38(43)30-16-18-31(19-17-30)54-23-22-48/h2-7,11-20,26,34-38,47-48H,9,21-25H2,1H3,(H2,44,49)/t34-,35-,36-,37+,38+,43-/m1/s1
Stored Murcko scaffold: [N]1[CH]C2(c3ccccc13)CC4[CH]OC(c5ccccc5)C(c6ccccc6)N4C2c7ccccc7

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.

2142005#14218
2142645#14219
2142685#14226
2143285#14242
2143325#14245
2143025#14249
2142985#14252
2143925#14265
2142085#14269
2143965#14270
2143365#14272
2144005#14280
2144325#14284
2144633#14285
2144653#14288
2144713#14291
2144733#14294
2144793#14297
2144873#14301
2144893#14302

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 178.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 759.801 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.427; 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 · 2142045