Molecule card · MolClass #12799

1915727

1915727: 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: 12799
InChIKey: MSOORHLGOVMZQM-SDNWHVSQSA-N
Canonical SMILES: CCN(CC)CCNc3nc(C=Cc1ccc(cc1)Cl)nc2cc4ccccc4(cc23)
Standard InChI: InChI=1S/C26H27ClN4/c1-3-31(4-2)16-15-28-26-23-17-20-7-5-6-8-21(20)18-24(23)29-25(30-26)14-11-19-9-12-22(27)13-10-19/h5-14,17-18H,3-4,15-16H2,1-2H3,(H,28,29,30)/b14-11+
Stored Murcko scaffold: n1cc2cc3ccccc3cc2nc1C=Cc4ccccc4

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.

CCN(CC)CCN1C(=O)c2cc3ccccc3cc2N=C1C=Cc1ccc(Cl)cc1#150898

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.973 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.074; 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.

Xenopus Actin Polymerization
Dataset #12 · 1915727