Structure of molecule 14216

Molecule card · MolClass #14216

2142693

2142693: 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
14216
InChIKey
VKAPZSLRRZZMHL-QQOOJDNDSA-N
Canonical SMILES
COCCOC(=O)N2C(=O)C9(c1cc(C#CCCO)ccc12)(C(C(=O)N3CCN(CC3)c4ncccn4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccccc8(OCCO)))
Standard InChI
InChI=1S/C51H50N6O10/c1-64-31-32-66-50(63)56-39-21-20-34(13-10-11-28-58)33-38(39)51(48(56)62)41(46(60)54-24-26-55(27-25-54)49-52-22-12-23-53-49)43-47(61)67-44(36-16-6-3-7-17-36)42(35-14-4-2-5-15-35)57(43)45(51)37-18-8-9-19-40(37)65-30-29-59/h2-9,12,14-23,33,41-45,58-59H,11,24-32H2,1H3/t41-,42-,43-,44+,45+,51-/m1/s1
Stored Murcko scaffold
n1cccnc1N2CCN([CH]C3C4[CH]OC(c5ccccc5)C(c6ccccc6)N4C(c7ccccc7)C83[CH][N]c9ccccc98)CC2

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
15
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
184.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
906.979 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.453
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 · 2142693