Molecule card · MolClass #16862

3036822

3036822: 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: 16862
InChIKey: KGGHXCCUCCGZFK-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3cnn(C(=O)c1ccccc1)c3(NC(Nc2ccc(C)cc2(C))=S)
Standard InChI: InChI=1S/C21H20N4O3S/c1-13-9-10-17(14(2)11-13)23-21(29)24-18-16(20(27)28-3)12-22-25(18)19(26)15-7-5-4-6-8-15/h4-12H,1-3H3,(H2,23,24,29)
Stored Murcko scaffold: n1ccc(N[CH]Nc2ccccc2)n1[CH]c3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.475 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.822; 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 · 3036822