Molecule card · MolClass #13987

3187536

3187536: 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: 13987
InChIKey: QVDNNEWSLFLYAT-IZEXYCQBSA-N
Canonical SMILES: [N-]=[N+]=Nc1ccccc1C4OC(=NC4(CCS(=O)(=O)c2ccccc2)(C(=O)N3CCOCC3))c5ccc(cc5)OCCCO
Standard InChI: InChI=1S/C31H33N5O7S/c32-35-34-27-10-5-4-9-26(27)28-31(30(38)36-16-20-41-21-17-36,15-22-44(39,40)25-7-2-1-3-8-25)33-29(43-28)23-11-13-24(14-12-23)42-19-6-18-37/h1-5,7-14,28,37H,6,15-22H2/t28-,31-/m0/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1([CH]N3CCOCC3)CCSc4ccccc4)c5ccccc5

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.

3187367#13942

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 135.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 619.69 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.877; 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 · 3187536