Molecule card · MolClass #12772

1915615

1915615: 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: 12772
InChIKey: OUAJLVIMXOMBTL-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCCC(C)NC1CCNc2cc3ccccc3(cc12)
Standard InChI: InChI=1S/C22H29N3/c1-4-25(5-2)14-8-9-17(3)24-21-12-13-23-22-16-19-11-7-6-10-18(19)15-20(21)22/h6-7,10-13,15-17H,4-5,8-9,14H2,1-3H3,(H,23,24)
Stored Murcko scaffold: n1cccc2cc3ccccc3cc12

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.

1915986#12844
26665396#29801

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: 28.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.912; 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 · 1915615