Molecule card · MolClass #13157

1776735

1776735: 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: 13157
InChIKey: IFHXPTNRJZKDAL-DHZHZOJOSA-N
Canonical SMILES: OC(CN2CCN(CC=Cc1ccccc1)CC2)Cn4c5ccccc5(c3ccccc34)
Standard InChI: InChI=1S/C28H31N3O/c32-24(22-31-27-14-6-4-12-25(27)26-13-5-7-15-28(26)31)21-30-19-17-29(18-20-30)16-8-11-23-9-2-1-3-10-23/h1-15,24,32H,16-22H2/b11-8+
Stored Murcko scaffold: c1ccc(cc1)C=CCN2CCN(CC2)CCCn3c4ccccc4c5ccccc53

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.

1776736#12992

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: 31.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.566 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.157; 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 · 1776735