Structure of molecule 18542

Molecule card · MolClass #18542

2142597

2142597: 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
18542
InChIKey
YYMKUNLFNRSYBE-IQDVFOKFSA-N
Canonical SMILES
COCCOC(=O)N3C(=O)C9(c2cc(C#Cc1ccc(cc1)OC)ccc23)(C(C(=O)NCC(O)c4ccccc4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccccc8(OCCO)))
Standard InChI
InChI=1S/C56H51N3O11/c1-66-32-33-69-55(65)58-44-29-26-37(23-22-36-24-27-41(67-2)28-25-36)34-43(44)56(54(58)64)47(52(62)57-35-45(61)38-14-6-3-7-15-38)49-53(63)70-50(40-18-10-5-11-19-40)48(39-16-8-4-9-17-39)59(49)51(56)42-20-12-13-21-46(42)68-31-30-60/h3-21,24-29,34,45,47-51,60-61H,30-33,35H2,1-2H3,(H,57,62)/t45-,47+,48+,49+,50-,51-,56+/m0/s1
Stored Murcko scaffold
C(#Cc1ccc2[N][CH]C3(c2c1)C([CH]NCCc4ccccc4)C5[CH]OC(c6ccccc6)C(c7ccccc7)N5C3c8ccccc8)c9ccccc9

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.

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
17
CDK 2.12 · 2026-08-19
Topological polar surface area
173.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
942.02 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.557
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Auto-fluorescence Prediction

    Dataset #13 · 2142597