Molecule card · MolClass #11601

2080281

2080281: 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: 11601
InChIKey: DKIXYFHAZQQVHO-UHFFFAOYSA-N
Canonical SMILES: Nc5ccc(c1ccc(cc1)Nc2cc(c(N)c3C(=O)c4ccccc4(C(=O)c23))S(=O)(=O)O)c(c5)S(=O)(=O)O
Standard InChI: InChI=1S/C26H19N3O8S2/c27-14-7-10-16(20(11-14)38(32,33)34)13-5-8-15(9-6-13)29-19-12-21(39(35,36)37)24(28)23-22(19)25(30)17-3-1-2-4-18(17)26(23)31/h1-12,29H,27-28H2,(H,32,33,34)(H,35,36,37)
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)Nc3cccc4cc5ccccc5cc43

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 223.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 565.578 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.472; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 2080281