Molecule card · MolClass #15903

1988547

1988547: 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: 15903
InChIKey: BHQJEKGQLYIQAR-UHFFFAOYSA-N
Canonical SMILES: COc4cc(OC)c(cc4(NC(=O)C1CCCN(C1)c3nnc(n2cccc2)s3))Cl
Standard InChI: InChI=1S/C20H22ClN5O3S/c1-28-16-11-17(29-2)15(10-14(16)21)22-18(27)13-6-5-9-26(12-13)20-24-23-19(30-20)25-7-3-4-8-25/h3-4,7-8,10-11,13H,5-6,9,12H2,1-2H3,(H,22,27)
Stored Murcko scaffold: n1nc(sc1-n2cccc2)N3CCCC([CH]Nc4ccccc4)C3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.94 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.047; 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 · 1988547