Molecule card · MolClass #16184

1984979

1984979: 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: 16184
InChIKey: FGROMFBXXNVHNY-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)n(n1)C2Nc3cc(ccc3(NC2Cl))C(=O)c4ccccc4
Standard InChI: InChI=1S/C20H15ClN4O/c1-12-10-13(2)25(24-12)20-19(21)22-16-9-8-15(11-17(16)23-20)18(26)14-6-4-3-5-7-14/h3-11H,1-2H3
Stored Murcko scaffold: n1cc(nc2cc(ccc12)[CH]c3ccccc3)-n4nccc4

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.813 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.403; 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 · 1984979