Molecule card · MolClass #16561

1946155

1946155: 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: 16561
InChIKey: IGJSPTMMMVCANJ-OUKQBFOZSA-N
Canonical SMILES: Cc4c(C=CC2Nc1ccccc1C(=O)N2(C))c3ccccc3n4(C)
Standard InChI: InChI=1S/C21H19N3O/c1-14-15(16-8-5-7-11-19(16)23(14)2)12-13-20-22-18-10-6-4-9-17(18)21(25)24(20)3/h4-13H,1-3H3/b13-12+
Stored Murcko scaffold: N1=C(C=Cc2c[nH]c3ccccc23)N[CH]c4ccccc14

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.126; 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 · 1946155