Molecule card · MolClass #16986

1984669

1984669: 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: 16986
InChIKey: MKGKWPBBINDCBX-UHFFFAOYSA-N
Canonical SMILES: Cc1cc2ncn(c2(cc1(C)))C3CC(=O)N(C3(=O))c4ccccc4Cl
Standard InChI: InChI=1S/C19H16ClN3O2/c1-11-7-14-16(8-12(11)2)22(10-21-14)17-9-18(24)23(19(17)25)15-6-4-3-5-13(15)20/h3-8,10,17H,9H2,1-2H3
Stored Murcko scaffold: n1cn(c2ccccc12)C3[CH]N([CH]C3)c4ccccc4

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.

14743251#43429
4259861#48092

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.803 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.926; 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 · 1984669