Molecule card · MolClass #18424

1953985

1953985: 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: 18424
InChIKey: BLONEGBCAUDOMU-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c3c(C)nn(c1ccccc1)c3(c2ccccc2[N+](=O)[O-])
Standard InChI: InChI=1S/C18H15N3O3/c1-12-17(13(2)22)18(15-10-6-7-11-16(15)21(23)24)20(19-12)14-8-4-3-5-9-14/h3-11H,1-2H3
Stored Murcko scaffold: n1ccc(-c2ccccc2)n1-c3ccccc3

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.

LOPAC 01206#1007
ZINC23425136#23674
103181002#25419
47195224#32332
COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F#156076

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 78.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.237; 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 · 1953985