Molecule card · MolClass #13997

3187545

3187545: 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: 13997
InChIKey: YCYAXVHMRSZAJB-GDLZYMKVSA-N
Canonical SMILES: OCCCOc1ccc(cc1)C2=NC4(CO2)(Cc5ccccc5(CN(CCS(=O)(=O)c3ccccc3)C4(=O)))
Standard InChI: InChI=1S/C29H30N2O6S/c32-16-6-17-36-25-13-11-22(12-14-25)27-30-29(21-37-27)19-23-7-4-5-8-24(23)20-31(28(29)33)15-18-38(34,35)26-9-2-1-3-10-26/h1-5,7-14,32H,6,15-21H2/t29-/m1/s1
Stored Murcko scaffold: N1=C(OCC12[CH]N(Cc3ccccc3C2)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 534.625 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.614; 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 · 3187545