Molecule card · MolClass #14288

2144653

2144653: 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: 14288
InChIKey: WCEVYVHPYSDWHB-DTRGCJQCSA-N
Canonical SMILES: COCCOC(=O)N2c1ccccc1C7(C2(=O))(C(C(N)=O)C5C(=O)OC(c3ccccc3)C(c4ccccc4)N5C7(c6ccc(cc6)OCCO))
Standard InChI: InChI=1S/C39H37N3O9/c1-48-22-23-50-38(47)41-29-15-9-8-14-28(29)39(37(41)46)30(35(40)44)32-36(45)51-33(25-12-6-3-7-13-25)31(24-10-4-2-5-11-24)42(32)34(39)26-16-18-27(19-17-26)49-21-20-43/h2-19,30-34,43H,20-23H2,1H3,(H2,40,44)/t30-,31-,32-,33+,34+,39-/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
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
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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 691.727 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.42; 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 · 2144653