Molecule card · MolClass #12672

1915103

1915103: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12672
InChIKey: JISUUNPHZCGTOF-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2c3c(C)c(cn3(ccn12))c4ccccc4
Standard InChI: InChI=1S/C18H16N2/c1-13-8-9-17-18-14(2)16(15-6-4-3-5-7-15)12-19(18)10-11-20(13)17/h3-12H,1-2H3
Stored Murcko scaffold: c1ccc(cc1)-c2cc3c4cccn4ccn3c2

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 8.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 260.334 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.382; 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 · 1915103