Molecule card · MolClass #16792

1399136

1399136: 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: 16792
InChIKey: HDWGYWAKISPMMQ-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1N2CCN(CC2)C(=O)c4c(C)c3c(nc(C)nc3s4)N5CCN(CC5)C6CCCCN6
Standard InChI: InChI=1S/C29H33N7O2S/c1-20-25-27(35-16-14-34(15-17-35)24-10-6-7-11-30-24)31-21(2)32-28(25)39-26(20)29(37)36-18-12-33(13-19-36)22-8-4-5-9-23(22)38-3/h4-11H,12-19H2,1-3H3
Stored Murcko scaffold: n1cnc(c2cc(sc12)[CH]N3CCN(c4ccccc4)CC3)N5CCN(c6ncccc6)CC5

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.

49734520#34254

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 543.685 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.963; 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 · 1399136