Molecule card · MolClass #16620

1549615

1549615: 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: 16620
InChIKey: XRMKLUDKDWXENP-UHFFFAOYSA-N
Canonical SMILES: COc4ccc(CCNc1ncnc2c1c(cs2)c3ccc(C)cc3)cc4(OC)
Standard InChI: InChI=1S/C23H23N3O2S/c1-15-4-7-17(8-5-15)18-13-29-23-21(18)22(25-14-26-23)24-11-10-16-6-9-19(27-2)20(12-16)28-3/h4-9,12-14H,10-11H2,1-3H3,(H,24,25,26)
Stored Murcko scaffold: n1cnc(NCCc2ccccc2)c3c1scc3-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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.515 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.186; 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 · 1549615