Molecule card · MolClass #13386

1290159

1290159: 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: 13386
InChIKey: QVGYABWUBFHWOE-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)COc2ccc3c(c2)c5CCCC4NCCn3c45
Standard InChI: InChI=1S/C21H22N2O/c1-2-5-15(6-3-1)14-24-16-9-10-20-18(13-16)17-7-4-8-19-21(17)23(20)12-11-22-19/h1-3,5-6,9-10,13,19,22H,4,7-8,11-12,14H2
Stored Murcko scaffold: O(c1ccc2c(c1)c3c4n2CCNC4CCC3)Cc5ccccc5

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.67; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1290159