Molecule card · MolClass #17427

1283174

1283174: 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: 17427
InChIKey: XOWGLINOCBZWGC-UHFFFAOYSA-N
Canonical SMILES: Fc1ccc(cc1)Nc2nc5nonc5(nc2N3CCC(CC3)Cc4ccccc4)
Standard InChI: InChI=1S/C22H21FN6O/c23-17-6-8-18(9-7-17)24-21-22(26-20-19(25-21)27-30-28-20)29-12-10-16(11-13-29)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,24,25,27)
Stored Murcko scaffold: n1onc2nc(c(nc12)Nc3ccccc3)N4CCC(Cc5ccccc5)CC4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.594; 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 · 1283174