Molecule card · MolClass #12437

1913062

1913062: 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: 12437
InChIKey: KTVNNDRFSSQWSZ-KLCVKJMQSA-N
Canonical SMILES: Cc2ccc(C=NCCCCCN=Cc1ccc(C)o1)o2
Standard InChI: InChI=1S/C17H22N2O2/c1-14-6-8-16(20-14)12-18-10-4-3-5-11-19-13-17-9-7-15(2)21-17/h6-9,12-13H,3-5,10-11H2,1-2H3/b18-12+,19-13+
Stored Murcko scaffold: N(=Cc1occc1)CCCCCN=Cc2occc2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.369 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.244; 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 · 1913062