Molecule card · MolClass #13889

3067560

3067560: 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: 13889
InChIKey: TYNOVKAISQAATB-QLWXXVCSSA-N
Canonical SMILES: [N-]=[N+]=Nc1ccccc1C4OC(=NC4(CCS(=O)(=O)c2ccccc2)(C(=O)N3CCCCC3))c5ccc(cc5)OCCCO
Standard InChI: InChI=1S/C32H35N5O6S/c33-36-35-28-13-6-5-12-27(28)29-32(31(39)37-19-7-2-8-20-37,18-23-44(40,41)26-10-3-1-4-11-26)34-30(43-29)24-14-16-25(17-15-24)42-22-9-21-38/h1,3-6,10-17,29,38H,2,7-9,18-23H2/t29-,32-/m1/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.

3186994#13896
3187107#13903
3068509#13965

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 617.718 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.141; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3067560