Structure of molecule 14221

Molecule card · MolClass #14221

2142593

2142593: 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
14221
InChIKey
KWPLUQYHLSAYIF-SYYAGSLLSA-N
Canonical SMILES
COCCOC(=O)N3C(=O)C9(c2cc(C#Cc1ccc(cc1)OC)ccc23)(C(C(=O)N4CCCCCCC4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccccc8(OCCO)))
Standard InChI
InChI=1S/C55H55N3O10/c1-64-34-35-67-54(63)57-44-29-26-38(23-22-37-24-27-41(65-2)28-25-37)36-43(44)55(53(57)62)46(51(60)56-30-14-4-3-5-15-31-56)48-52(61)68-49(40-18-10-7-11-19-40)47(39-16-8-6-9-17-39)58(48)50(55)42-20-12-13-21-45(42)66-33-32-59/h6-13,16-21,24-29,36,46-50,59H,3-5,14-15,30-35H2,1-2H3/t46-,47-,48-,49+,50+,55-/m1/s1
Stored Murcko scaffold
C(#Cc1ccc2[N][CH]C3(c2c1)C([CH]N4CCCCCCC4)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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
144.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
918.041 g/mol
CDK 2.12 · 2026-08-19
XLogP
8.386
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 · 2142593