Molecule card · MolClass #14303

2144897

2144897: 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: 14303
InChIKey: KIILWLRCCFCZIK-YPLGXPHSSA-N
Canonical SMILES: COCCOC(=O)N2C(=O)C9(c1ccccc12)(C(C(=O)Nc4nc3ccccc3s4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccccc8(OCCO)))
Standard InChI: InChI=1S/C46H40N4O9S/c1-56-26-27-58-45(55)49-33-21-11-9-19-31(33)46(43(49)54)36(41(52)48-44-47-32-20-10-13-23-35(32)60-44)38-42(53)59-39(29-16-6-3-7-17-29)37(28-14-4-2-5-15-28)50(38)40(46)30-18-8-12-22-34(30)57-25-24-51/h2-23,36-40,51H,24-27H2,1H3,(H,47,48,52)/t36-,37-,38-,39+,40+,46-/m0/s1
Stored Murcko scaffold: [N]1[CH]C2(c3ccccc13)C([CH]Nc4nc5ccccc5s4)C6[CH]OC(c7ccccc7)C(c8ccccc8)N6C2c9ccccc9

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.

2143929#14266

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 824.899 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.413; 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 · 2144897