Molecule card · MolClass #16251

3035669

3035669: 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: 16251
InChIKey: LLKWWDXMSJYPMU-UHFFFAOYSA-N
Canonical SMILES: COc4cccc(C(=O)NCCc1csc2nc(nn12)c3ccc(C)cc3)c4(OC)
Standard InChI: InChI=1S/C22H22N4O3S/c1-14-7-9-15(10-8-14)20-24-22-26(25-20)16(13-30-22)11-12-23-21(27)17-5-4-6-18(28-2)19(17)29-3/h4-10,13H,11-12H2,1-3H3,(H,23,27)
Stored Murcko scaffold: n1c(nn2c1scc2CCN[CH]c3ccccc3)-c4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.502 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.842; 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 · 3035669