Molecule card · MolClass #17847

1171394

1171394: 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: 17847
InChIKey: VXPJSAPZHHABMS-UHFFFAOYSA-N
Canonical SMILES: O=C(NC1CCCCC1)c2cccc(c2)Cn3cc(cn3)Cl
Standard InChI: InChI=1S/C17H20ClN3O/c18-15-10-19-21(12-15)11-13-5-4-6-14(9-13)17(22)20-16-7-2-1-3-8-16/h4-6,9-10,12,16H,1-3,7-8,11H2,(H,20,22)
Stored Murcko scaffold: n1cccn1Cc2cccc([CH]NC3CCCCC3)c2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.814 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.88; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1171394