Molecule card · MolClass #14227

2142853

2142853: 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: 14227
InChIKey: IZUKDXDOBDQZQM-MAZVXBQXSA-N
Canonical SMILES: COCCOC(=O)N3C(=O)C%10(c2cc(C#CC1=CCCCC1)ccc23)(C(C(=O)N4CCN(CC4)c5ncccn5)C8C(=O)OC(c6ccccc6)C(c7ccccc7)N8C%10(c9ccccc9(OCCO)))
Standard InChI: InChI=1S/C55H54N6O9/c1-67-34-35-69-54(66)60-43-25-24-38(23-22-37-14-5-2-6-15-37)36-42(43)55(52(60)65)45(50(63)58-28-30-59(31-29-58)53-56-26-13-27-57-53)47-51(64)70-48(40-18-9-4-10-19-40)46(39-16-7-3-8-17-39)61(47)49(55)41-20-11-12-21-44(41)68-33-32-62/h3-4,7-14,16-21,24-27,36,45-49,62H,2,5-6,15,28-35H2,1H3/t45-,46-,47-,48+,49+,55-/m1/s1
Stored Murcko scaffold: C(#CC1=CCCCC1)c2ccc3[N][CH]C4(c3c2)C([CH]N5CCN(c6ncccn6)CC5)C7[CH]OC(c8ccccc8)C(c9ccccc9)N7C4c%10ccccc%10

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; 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: 164.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 943.054 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.547; 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 · 2142853