Molecule card · MolClass #14832

3123507

3123507: 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: 14832
InChIKey: VIZKZZQVBTXBDI-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(C)n3nc(CNC(=O)Nc1ccccc1Cl)nc3(n2)
Standard InChI: InChI=1S/C15H15ClN6O/c1-9-7-10(2)22-14(18-9)20-13(21-22)8-17-15(23)19-12-6-4-3-5-11(12)16/h3-7H,8H2,1-2H3,(H2,17,19,23)
Stored Murcko scaffold: n1cccn2nc(nc12)CN[CH]Nc3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.773 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.988; 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 · 3123507