Molecule card · MolClass #13935

3187293

3187293: 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: 13935
InChIKey: JMQWBWFLLMOGEI-QIKUIUABSA-N
Canonical SMILES: OCCCOc1ccc(cc1)C5=NC6(Cc2ccccc2)(C(=O)N(CCS(=O)(=O)c3ccccc3)c4ccccc4C6(O5))
Standard InChI: InChI=1S/C34H32N2O6S/c37-21-9-22-41-27-18-16-26(17-19-27)32-35-34(24-25-10-3-1-4-11-25)31(42-32)29-14-7-8-15-30(29)36(33(34)38)20-23-43(39,40)28-12-5-2-6-13-28/h1-8,10-19,31,37H,9,20-24H2/t31-,34-/m1/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3N([CH]C12Cc4ccccc4)CCSc5ccccc5)c6ccccc6

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.

3186364#14023

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 596.695 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.283; 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 · 3187293