Molecule card · MolClass #18391

1547630

1547630: 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: 18391
InChIKey: QKSXMJKGLJMCQG-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)CSc5nnc(C2COc3ccccc3(O2))n5(c4ccccc4)
Standard InChI: InChI=1S/C25H21N3O4S/c1-30-19-13-11-17(12-14-19)20(29)16-33-25-27-26-24(28(25)18-7-3-2-4-8-18)23-15-31-21-9-5-6-10-22(21)32-23/h2-14,23H,15-16H2,1H3
Stored Murcko scaffold: n1nc(n(c1SC[CH]c2ccccc2)-c3ccccc3)C4Oc5ccccc5OC4

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.519 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.612; 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 · 1547630