Molecule card · MolClass #13403

1223759

1223759: 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: 13403
InChIKey: CAMZIDFZPMGNPS-UHFFFAOYSA-N
Canonical SMILES: NNc1nc(N)c3c(n1)c4ccccc4(CC23(CCCCC2))
Standard InChI: InChI=1S/C17H21N5/c18-15-13-14(20-16(21-15)22-19)12-7-3-2-6-11(12)10-17(13)8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-10,19H2,(H3,18,20,21,22)
Stored Murcko scaffold: n1cnc2-c3ccccc3CC4(c2c1)CCCCC4

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.

14727037#26440
14727043#45280
848363#52489
NC(=O)CSC1=NC2c3ccccc3CC3(CCCCC3)C=2C(=O)N1CC=C#151389

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.952; 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 · 1223759