Molecule card · MolClass #13211

1918612

1918612: 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: 13211
InChIKey: ANSAZGYJIXOAPQ-UHFFFAOYSA-N
Canonical SMILES: O=C(NC3c4ccccc4(NC2C3(CCN2(c1cccc(c1)Cl))))C67(CC5CC(CC(C5)C6)C7)
Standard InChI: InChI=1S/C28H28ClN3O/c29-20-4-3-5-21(13-20)32-9-8-23-25(22-6-1-2-7-24(22)30-26(23)32)31-27(33)28-14-17-10-18(15-28)12-19(11-17)16-28/h1-7,13,17-19H,8-12,14-16H2,(H,30,31,33)
Stored Murcko scaffold: n1c2ccccc2c(N[CH]C34CC5CC(CC(C5)C3)C4)c6c1N(c7ccccc7)CC6

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.995 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.251; 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 · 1918612