Molecule card · MolClass #14353

3069682

3069682: 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: 14353
InChIKey: MUMLXAYBZZUWMS-GDLILVIXSA-N
Canonical SMILES: OCCN2C(=O)C4C5C(=O)OCCC=CC5(OC34(C=CCN(Cc1ccccc1)C(=O)C23))
Standard InChI: InChI=1S/C24H26N2O6/c27-13-12-26-20-22(29)25(15-16-7-2-1-3-8-16)11-6-10-24(20)19(21(26)28)18-17(32-24)9-4-5-14-31-23(18)30/h1-4,6-10,17-20,27H,5,11-15H2/t17-,18?,19+,20-,24?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2C3[CH]OCCC=CC3OC42C=CCN([CH]C14)Cc5ccccc5

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.

3069619#14346

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.474 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.078; 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 · 3069682