Molecule card · MolClass #18239

1938026

1938026: 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: 18239
InChIKey: FZJKVVXALBXDAI-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)C5NNC(C2CCCNC2)C5(C3Nc4ccccc4(N3))
Standard InChI: InChI=1S/C21H13N5/c1-2-7-14(8-3-1)19-18(20(26-25-19)15-9-6-12-22-13-15)21-23-16-10-4-5-11-17(16)24-21/h1-13H
Stored Murcko scaffold: N=1N=C(c2ccccc2)C(=C3N=c4ccccc4=N3)C1c5cnccc5

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 12.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.4; 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 · 1938026