Molecule card · MolClass #16257

3120057

3120057: 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: 16257
InChIKey: XNBNFUBVGPWWHZ-UHFFFAOYSA-N
Canonical SMILES: COc4ccc(cc4(Nc3nc(N)nc(CC(=O)CSc2nc1ccccc1s2)n3))Cl
Standard InChI: InChI=1S/C20H17ClN6O2S2/c1-29-15-7-6-11(21)8-14(15)23-19-26-17(25-18(22)27-19)9-12(28)10-30-20-24-13-4-2-3-5-16(13)31-20/h2-8H,9-10H2,1H3,(H3,22,23,25,26,27)
Stored Murcko scaffold: n1cnc(nc1Nc2ccccc2)C[CH]CSc3nc4ccccc4s3

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: 3; 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: 169.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.974 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.283; 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 · 3120057