Structure of molecule 18543

Molecule card · MolClass #18543

2143945

2143945: 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
18543
InChIKey
QLSULBGLWWKONK-PPYKXXGHSA-N
Canonical SMILES
C=CCNC(=O)C7C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccccc4(OCCO))C67(C(=O)N(C(=O)OCCOC)c5ccc(C#CCCO)cc56)
Standard InChI
InChI=1S/C46H45N3O10/c1-3-23-47-42(52)37-39-43(53)59-40(32-17-8-5-9-18-32)38(31-15-6-4-7-16-31)49(39)41(33-19-10-11-20-36(33)57-26-25-51)46(37)34-29-30(14-12-13-24-50)21-22-35(34)48(44(46)54)45(55)58-28-27-56-2/h3-11,15-22,29,37-41,50-51H,1,13,23-28H2,2H3,(H,47,52)/t37-,38-,39-,40+,41+,46-/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.

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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
16
CDK 2.12 · 2026-08-19
Topological polar surface area
164.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
799.865 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.56
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 · 2143945