Molecule card · MolClass #16583

1947281

1947281: 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: 16583
InChIKey: RSAOFGVMMLAYQH-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C)c(c1)C(=O)CN4c2ccccc2N3CCN=C34
Standard InChI: InChI=1S/C19H19N3O/c1-13-7-8-14(2)15(11-13)18(23)12-22-17-6-4-3-5-16(17)21-10-9-20-19(21)22/h3-8,11H,9-10,12H2,1-2H3
Stored Murcko scaffold: N1=C2N(c3ccccc3N2CC1)C[CH]c4ccccc4

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.

AZM250#92258
Fc1ccc(cc1)C(=O)CN1c2ccccc2N2CCN=C21#151348

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 35.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.374 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.012; 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 · 1947281