Molecule card · MolClass #14292

2144721

2144721: 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: 14292
InChIKey: ACQZHLZPDSDZII-WLCXLKLGSA-N
Canonical SMILES: COCCOC(=O)N2C(=O)C8(c1ccccc12)(C(C(=O)N3CCCCCCC3)C6C(=O)OC(c4ccccc4)C(c5ccccc5)N6C8(c7ccccc7(OCCO)))
Standard InChI: InChI=1S/C46H49N3O9/c1-55-29-30-57-45(54)48-35-23-13-12-22-34(35)46(44(48)53)37(42(51)47-25-15-3-2-4-16-26-47)39-43(52)58-40(32-19-9-6-10-20-32)38(31-17-7-5-8-18-31)49(39)41(46)33-21-11-14-24-36(33)56-28-27-50/h5-14,17-24,37-41,50H,2-4,15-16,25-30H2,1H3/t37-,38-,39-,40+,41+,46-/m1/s1
Stored Murcko scaffold: [N]1[CH]C2(c3ccccc13)C([CH]N4CCCCCCC4)C5[CH]OC(c6ccccc6)C(c7ccccc7)N5C2c8ccccc8

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.

2143313#14243
2143273#14244
2144641#14286
2143353#18548

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 787.898 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.871; 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 · 2144721