Molecule card · MolClass #14219

2142645

2142645: 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: 14219
InChIKey: DALLZMNSLLJFPZ-OKKNNWHVSA-N
Canonical SMILES: COCCOC(=O)N2C(=O)C7(c1cc(C#CCNC(N)=O)ccc12)(C(C(N)=O)C5C(=O)OC(c3ccccc3)C(c4ccccc4)N5C7(c6ccccc6(OCCO)))
Standard InChI: InChI=1S/C43H41N5O10/c1-55-23-24-57-42(54)47-31-19-18-26(11-10-20-46-41(45)53)25-30(31)43(40(47)52)33(38(44)50)35-39(51)58-36(28-14-6-3-7-15-28)34(27-12-4-2-5-13-27)48(35)37(43)29-16-8-9-17-32(29)56-22-21-49/h2-9,12-19,25,33-37,49H,20-24H2,1H3,(H2,44,50)(H3,45,46,53)/t33-,34-,35-,36+,37+,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
2142045#14224
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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 213.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 787.815 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.6; 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 · 2142645