Molecule card · MolClass #14252

2142985

2142985: 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: 14252
InChIKey: CHDKZECXXSABKG-DRVGFJBOSA-N
Canonical SMILES: C=CCNC(=O)C7C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccc(O)cc4)C67(C(=O)N(C(=O)OCCOC)c5ccc(C#CCCO)cc56)
Standard InChI: InChI=1S/C44H41N3O9/c1-3-23-45-40(50)35-37-41(51)56-38(30-15-8-5-9-16-30)36(29-13-6-4-7-14-29)47(37)39(31-18-20-32(49)21-19-31)44(35)33-27-28(12-10-11-24-48)17-22-34(33)46(42(44)52)43(53)55-26-25-54-2/h3-9,13-22,27,35-39,48-49H,1,11,23-26H2,2H3,(H,45,50)/t35-,36-,37-,38+,39+,44-/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
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

View all molecules with this scaffold →

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: 154.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 755.813 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.948; 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 · 2142985