Molecule card · MolClass #17589

2061096

2061096: 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: 17589
InChIKey: LKHSKFCFXDYMHI-XQNSMLJCSA-N
Canonical SMILES: C1CCN(CC1)CCn4c(N=Cc2ccccc2Cl)nc3ccccc34
Standard InChI: InChI=1S/C21H23ClN4/c22-18-9-3-2-8-17(18)16-23-21-24-19-10-4-5-11-20(19)26(21)15-14-25-12-6-1-7-13-25/h2-5,8-11,16H,1,6-7,12-15H2/b23-16+
Stored Murcko scaffold: N(=Cc1ccccc1)c2nc3ccccc3n2CCN4CCCCC4

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 33.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.888 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.537; 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 · 2061096