Molecule card · MolClass #13965

3068509

3068509: 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: 13965
InChIKey: PNSNTDGJOBEUEB-DITALETJSA-N
Canonical SMILES: [N-]=[N+]=NCc1ccccc1C4OC(=NC4(CCS(=O)(=O)c2ccccc2)(C(=O)N3CCCCC3))c5ccc(cc5)OCCCO
Standard InChI: InChI=1S/C33H37N5O6S/c34-37-35-24-26-10-5-6-13-29(26)30-33(32(40)38-19-7-2-8-20-38,18-23-45(41,42)28-11-3-1-4-12-28)36-31(44-30)25-14-16-27(17-15-25)43-22-9-21-39/h1,3-6,10-17,30,39H,2,7-9,18-24H2/t30-,33-/m0/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1([CH]N3CCCCC3)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.

3067560#13889
3186994#13896
3187107#13903

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 631.744 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.773; 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 · 3068509