Molecule card · MolClass #14272

2143365

2143365: 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: 14272
InChIKey: XKEIFGAWHHHHDP-ZUCNOUOXSA-N
Canonical SMILES: COCCOC(=O)N2c1ccc(C#CCC(C(=O)OC)C(=O)OC)cc1C7(C2(=O))(C(C(N)=O)C5C(=O)OC(c3ccccc3)C(c4ccccc4)N5C7(c6ccc(cc6)OCCO))
Standard InChI: InChI=1S/C47H45N3O13/c1-58-25-26-62-46(57)49-35-22-17-28(11-10-16-33(42(53)59-2)43(54)60-3)27-34(35)47(45(49)56)36(41(48)52)38-44(55)63-39(30-14-8-5-9-15-30)37(29-12-6-4-7-13-29)50(38)40(47)31-18-20-32(21-19-31)61-24-23-51/h4-9,12-15,17-22,27,33,36-40,51H,16,23-26H2,1-3H3,(H2,48,52)/t36-,37-,38-,39+,40+,47-/m0/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
2142045#14224
2142685#14226
2143285#14242
2143325#14245
2143025#14249
2142985#14252
2143925#14265
2142085#14269
2143965#14270
2144005#14280
2144325#14284
2144633#14285
2144653#14288
2144713#14291
2144733#14294
2144793#14297
2144873#14301
2144893#14302

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 210.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 859.874 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.06; 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 · 2143365