Molecule card · MolClass #13971

3187459

3187459: 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: 13971
InChIKey: HQTKCCUTJHWVRM-VBTAUBHQSA-N
Canonical SMILES: [N-]=[N+]=Nc1ccccc1C4OC(=NC4(CCS(=O)(=O)c2ccccc2)(C(=O)NCc3ccccc3))c5ccc(cc5)OCCCO
Standard InChI: InChI=1S/C34H33N5O6S/c35-39-38-30-15-8-7-14-29(30)31-34(33(41)36-24-25-10-3-1-4-11-25,20-23-46(42,43)28-12-5-2-6-13-28)37-32(45-31)26-16-18-27(19-17-26)44-22-9-21-40/h1-8,10-19,31,40H,9,20-24H2,(H,36,41)/t31-,34-/m0/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1([CH]NCc3ccccc3)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.

3187386#13960
3186581#14076

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 639.723 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.845; 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 · 3187459