Molecule card · MolClass #12844

1915986

1915986: 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: 12844
InChIKey: KTSYTPMUPYCPFS-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCCNC1CCNc2cc3ccccc3(cc12)
Standard InChI: InChI=1S/C20H25N3/c1-3-23(4-2)13-7-11-21-19-10-12-22-20-15-17-9-6-5-8-16(17)14-18(19)20/h5-6,8-10,12,14-15H,3-4,7,11,13H2,1-2H3,(H,21,22)
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.

1915615#12772
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 28.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.094; 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 · 1915986