Molecule card · MolClass #16659

1989065

1989065: 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: 16659
InChIKey: VGUMZXCOTRUXFL-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(N1CCC(CC1)C(=O)O)n4nc(C)c(c2ccc(cc2)Cl)c4(n3)
Standard InChI: InChI=1S/C20H21ClN4O2/c1-12-11-17(24-9-7-15(8-10-24)20(26)27)25-19(22-12)18(13(2)23-25)14-3-5-16(21)6-4-14/h3-6,11,15H,7-10H2,1-2H3,(H,26,27)
Stored Murcko scaffold: n1ccc(n2ncc(-c3ccccc3)c12)N4CCCCC4

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.

666939#10783
665847#10822
665604#10829
864081#33879

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.86 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.87; 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 · 1989065