Molecule card · MolClass #16269

1589994

1589994: 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: 16269
InChIKey: BHLLJQUUHFTARZ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c6ccc(Cn3c1ccccc1c2Nn4cc(nc4(Nc23))c5ccc(F)cc5)o6
Standard InChI: InChI=1S/C25H18FN5O3/c1-2-33-24(32)21-12-11-17(34-21)13-30-20-6-4-3-5-18(20)22-23(30)28-25-27-19(14-31(25)29-22)15-7-9-16(26)10-8-15/h3-12,14H,2,13H2,1H3
Stored Murcko scaffold: n1c2N=c3c(=Nn2cc1-c4ccccc4)c5ccccc5n3Cc6occc6

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.273; 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 · 1589994