Molecule card · MolClass #11632

1047542

1047542: 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: 11632
InChIKey: JIKHJTHQLORZIX-UHFFFAOYSA-N
Canonical SMILES: C1CN3CCN(C1)C3(C2CCNCC2)
Standard InChI: InChI=1S/C11H15N3/c1-6-13-8-9-14(7-1)11(13)10-2-4-12-5-3-10/h2-5,11H,1,6-9H2
Stored Murcko scaffold: n1ccc(cc1)C2N3CCN2CCC3

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 19.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 189.257 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.148; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1047542