Molecule card · MolClass #13960

3187386

3187386: 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: 13960
InChIKey: XAXCDXRJMFHFPL-QIKUIUABSA-N
Canonical SMILES: OCCCOc1ccc(cc1)C4=NC(CCS(=O)(=O)c2ccccc2)(C(=O)NCc3ccccc3)C(O4)c5ccccc5
Standard InChI: InChI=1S/C34H34N2O6S/c37-22-10-23-41-29-19-17-28(18-20-29)32-36-34(31(42-32)27-13-6-2-7-14-27,33(38)35-25-26-11-4-1-5-12-26)21-24-43(39,40)30-15-8-3-9-16-30/h1-9,11-20,31,37H,10,21-25H2,(H,35,38)/t31-,34-/m1/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.

3187459#13971
3186581#14076

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 598.711 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.797; 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 · 3187386