Molecule card · MolClass #12830

1492948

1492948: 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: 12830
InChIKey: RJXDBTDFBZRPHG-UHFFFAOYSA-N
Canonical SMILES: CC=1CC(C)C(C(C)C=1)C3OCC(CN2CCCCC2)O3
Standard InChI: InChI=1S/C18H31NO2/c1-13-9-14(2)17(15(3)10-13)18-20-12-16(21-18)11-19-7-5-4-6-8-19/h9,14-18H,4-8,10-12H2,1-3H3
Stored Murcko scaffold: O1CC(OC1C2CC=CCC2)CN3CCCCC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 21.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.551; 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 · 1492948