Molecule card · MolClass #17367

1938416

1938416: 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: 17367
InChIKey: ZNBMUVWJLADLDO-AFPJDJCSSA-N
Canonical SMILES: Nc1nonc1c4nc2ccccc2n4(CC(=O)NN=Cc3ccccc3(OCC(=O)O))
Standard InChI: InChI=1S/C20H17N7O5/c21-19-18(25-32-26-19)20-23-13-6-2-3-7-14(13)27(20)10-16(28)24-22-9-12-5-1-4-8-15(12)31-11-17(29)30/h1-9H,10-11H2,(H2,21,26)(H,24,28)(H,29,30)/b22-9-
Stored Murcko scaffold: n1onc(c1)-c2nc3ccccc3n2C[CH]NN=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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.441; 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 · 1938416