Molecule card · MolClass #14284

2144325

2144325: 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: 14284
InChIKey: PJIMCWMOLZXVEZ-OVJPPAKKSA-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(O)cc6))
Standard InChI: InChI=1S/C45H41N3O12/c1-56-23-24-59-44(55)47-33-22-17-26(11-10-16-31(40(51)57-2)41(52)58-3)25-32(33)45(43(47)54)34(39(46)50)36-42(53)60-37(28-14-8-5-9-15-28)35(27-12-6-4-7-13-27)48(36)38(45)29-18-20-30(49)21-19-29/h4-9,12-15,17-22,25,31,34-38,49H,16,23-24H2,1-3H3,(H2,46,50)/t34-,35-,36-,37+,38+,45-/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
2143365#14272
2144005#14280
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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 201.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 815.822 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.448; 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 · 2144325