Molecule card · MolClass #16930

1987725

1987725: 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: 16930
InChIKey: LFLDIAKCMRGHMO-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n3nnc2C(=O)N(CNc23)Cc4ccc(C)cc4
Standard InChI: InChI=1S/C19H17N5O2/c1-13-3-5-14(6-4-13)11-23-12-20-18-17(19(23)25)21-22-24(18)15-7-9-16(26-2)10-8-15/h3-10,12H,11H2,1-2H3
Stored Murcko scaffold: n1nn(-c2ccccc2)c3N=CN([CH]c13)Cc4ccccc4

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.

4248890#29724
7971594#40653
4252261#43593
4245106#44105
4249448#44208
4245786#44720
4247879#44747
4244151#46909
4245580#48379

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.242; 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 · 1987725