Molecule card · MolClass #15858

3122549

3122549: 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: 15858
InChIKey: MBGSWPZLCSHQEM-UHFFFAOYSA-N
Canonical SMILES: Cc2nc3c(cnn3(c(O)c2(Cc1ccc(F)cc1Cl)))C(=O)N4CCOCC4
Standard InChI: InChI=1S/C19H18ClFN4O3/c1-11-14(8-12-2-3-13(21)9-16(12)20)19(27)25-17(23-11)15(10-22-25)18(26)24-4-6-28-7-5-24/h2-3,9-10,27H,4-8H2,1H3
Stored Murcko scaffold: n1cc(cn2ncc([CH]N3CCOCC3)c12)Cc4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.823 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.27; 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 · 3122549