Molecule card · MolClass #16799

3125270

3125270: 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: 16799
InChIKey: NAKGSRMHLRAYKL-UHFFFAOYSA-N
Canonical SMILES: Cc4c5CNN(CC(=O)NC2CCCc1ccccc12)C(=O)c5(c(C)n4(Cc3ccc(cc3)Cl))
Standard InChI: InChI=1S/C27H27ClN4O2/c1-17-23-14-29-32(16-25(33)30-24-9-5-7-20-6-3-4-8-22(20)24)27(34)26(23)18(2)31(17)15-19-10-12-21(28)13-11-19/h3-4,6,8,10-14,24H,5,7,9,15-16H2,1-2H3,(H,30,33)
Stored Murcko scaffold: N1=Cc2cn(cc2[CH]N1C[CH]NC3c4ccccc4CCC3)Cc5ccccc5

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: 5; 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: 51.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.983 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.926; 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 · 3125270