Molecule card · MolClass #15914

3124452

3124452: 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: 15914
InChIKey: OZLNJXVSOCAKSZ-UHFFFAOYSA-N
Canonical SMILES: COc5cccc(CNC(=O)c1ccc(cc1)NC3Nc2ccccc2n4nnnc34)c5
Standard InChI: InChI=1S/C23H19N7O2/c1-32-18-6-4-5-15(13-18)14-24-23(31)16-9-11-17(12-10-16)25-21-22-27-28-29-30(22)20-8-3-2-7-19(20)26-21/h2-13H,14H2,1H3,(H,24,31)(H,25,26)
Stored Murcko scaffold: n1nc2c(nc3ccccc3n2n1)Nc4ccc(cc4)[CH]NCc5ccccc5

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.143; 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 · 3124452