Molecule card · MolClass #12519

1679092

1679092: 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: 12519
InChIKey: SLQXSPDKMZEODT-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C3NC(CC(CN2CCCCC2)C3(O))CN4CCCCC4
Standard InChI: InChI=1S/C24H33N3O/c1-19-8-10-20(11-9-19)23-24(28)21(17-26-12-4-2-5-13-26)16-22(25-23)18-27-14-6-3-7-15-27/h8-11,16,28H,2-7,12-15,17-18H2,1H3
Stored Murcko scaffold: n1c(cc(cc1CN2CCCCC2)CN3CCCCC3)-c4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 39.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.776; 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 · 1679092