Molecule card · MolClass #17877

1970372

1970372: 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: 17877
InChIKey: GHRSCPKKVGYFDU-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CN2C(=O)C(Nc1cc3ccccc3(cc12))c4cc(ccc4(NC))[N+](=O)[O-]
Standard InChI: InChI=1S/C23H20N4O5/c1-3-32-21(28)13-26-20-11-15-7-5-4-6-14(15)10-19(20)25-22(23(26)29)17-12-16(27(30)31)8-9-18(17)24-2/h4-12,24H,3,13H2,1-2H3
Stored Murcko scaffold: N1=C([CH]Nc2cc3ccccc3cc12)c4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.853; 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 · 1970372