Molecule card · MolClass #16967

1987423

1987423: 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: 16967
InChIKey: ZXGMETUZBGLLDW-UHFFFAOYSA-N
Canonical SMILES: O=C(NCCCN1CCCC1)c2cc3cc4ccc(cc4(nc3(o2)))Cl
Standard InChI: InChI=1S/C19H20ClN3O2/c20-15-5-4-13-10-14-11-17(25-19(14)22-16(13)12-15)18(24)21-6-3-9-23-7-1-2-8-23/h4-5,10-12H,1-3,6-9H2,(H,21,24)
Stored Murcko scaffold: n1c2oc([CH]NCCCN3CCCC3)cc2cc4ccccc14

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.835 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.517; 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 · 1987423