Molecule card · MolClass #17815

1983016

1983016: 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: 17815
InChIKey: AHNBSDSLTNVYCC-UHFFFAOYSA-N
Canonical SMILES: Cc2cc3CC(C)(C)NC(=Nc1ccc(cc1)Cl)c3(cc2(C))
Standard InChI: InChI=1S/C19H21ClN2/c1-12-9-14-11-19(3,4)22-18(17(14)10-13(12)2)21-16-7-5-15(20)6-8-16/h5-10H,11H2,1-4H3,(H,21,22)
Stored Murcko scaffold: N(c1ccccc1)=C2NCCc3ccccc23

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.837 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.13; 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 · 1983016