Molecule card · MolClass #18261

1361283

1361283: 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: 18261
InChIKey: ZYJAQXOCWRKZDU-UHFFFAOYSA-N
Canonical SMILES: CN1CCN(CC1)C(C2CCCCN2)c3cc(c4CCCNc4(c3(O)))Cl
Standard InChI: InChI=1S/C20H21ClN4O/c1-24-9-11-25(12-10-24)19(17-6-2-3-7-22-17)15-13-16(21)14-5-4-8-23-18(14)20(15)26/h2-8,13,19,26H,9-12H2,1H3
Stored Murcko scaffold: n1cccc2ccc(cc12)C(c3ncccc3)N4CCNCC4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.861 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.065; 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.

Auto-fluorescence Prediction
Dataset #13 · 1361283