Molecule card · MolClass #12618

1914729

1914729: 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: 12618
InChIKey: ABZLHWLZJJTFBQ-UHFFFAOYSA-N
Canonical SMILES: CC(C)(CCC(=O)n2nnc1ccccc12)C(=O)n4nnc3ccccc34
Standard InChI: InChI=1S/C19H18N6O2/c1-19(2,18(27)25-16-10-6-4-8-14(16)21-23-25)12-11-17(26)24-15-9-5-3-7-13(15)20-22-24/h3-10H,11-12H2,1-2H3
Stored Murcko scaffold: n1nn([CH]CCC[CH]n2nnc3ccccc32)c4ccccc14

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.84; 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 · 1914729