Molecule card · MolClass #17474

1938078

1938078: 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: 17474
InChIKey: CIMVDTSPMAJIGL-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c1cccc(c1)C5NNC(c2ccccc2)C5(C3Nc4ccccc4(N3))
Standard InChI: InChI=1S/C22H13N5O2/c28-27(29)16-10-6-9-15(13-16)21-19(20(25-26-21)14-7-2-1-3-8-14)22-23-17-11-4-5-12-18(17)24-22/h1-13H
Stored Murcko scaffold: N=1N=C(c2ccccc2)C(=C3N=c4ccccc4=N3)C1c5ccccc5

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.372 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.544; 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 · 1938078