Molecule card · MolClass #16185

3030266

3030266: 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: 16185
InChIKey: YVRFNTXAJNMQNG-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)N4C(C)Nc3c(cnn3(c2ccc(cc2)Cl))C4(=O)
Standard InChI: InChI=1S/C19H15ClN4O2/c1-12-22-18-17(11-21-24(18)14-8-6-13(20)7-9-14)19(25)23(12)15-4-3-5-16(10-15)26-2/h3-11H,1-2H3
Stored Murcko scaffold: N1=CN([CH]c2cnn(-c3ccccc3)c12)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.

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.802 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.228; 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 · 3030266