Molecule card · MolClass #18015

1776940

1776940: 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: 18015
InChIKey: NVHAIHMHVSEXEQ-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(n(n1)c2ccccc2)n4c5ccccc5(nc4(c3ccc(cc3)[N+](=O)[O-]))
Standard InChI: InChI=1S/C23H17N5O2/c1-16-15-22(27(25-16)18-7-3-2-4-8-18)26-21-10-6-5-9-20(21)24-23(26)17-11-13-19(14-12-17)28(29)30/h2-15H,1H3
Stored Murcko scaffold: n1ccc(n1-c2ccccc2)-n3c(nc4ccccc43)-c5ccccc5

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: 0; 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: 78.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.667; 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 · 1776940