Molecule card · MolClass #17876

1950577

1950577: 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: 17876
InChIKey: KVBFJHWUHYHGJR-UHFFFAOYSA-N
Canonical SMILES: O=C2CC(CC=3Nc4ccccc4(NC(c1ccc(c(c1)[N+](=O)[O-])Cl)C2=3))c5ccccc5
Standard InChI: InChI=1S/C25H20ClN3O3/c26-18-11-10-16(13-22(18)29(31)32)25-24-21(27-19-8-4-5-9-20(19)28-25)12-17(14-23(24)30)15-6-2-1-3-7-15/h1-11,13,17,25,27-28H,12,14H2
Stored Murcko scaffold: c1ccc(cc1)C2Nc3ccccc3NC4=C2[CH]CC(c5ccccc5)C4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.898 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.059; 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 · 1950577