Molecule card · MolClass #15872

1784846

1784846: 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: 15872
InChIKey: JZXCNYCCKBMIIO-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C4=C(C1)NC=2c5ccccc5(C(=O)C=2C4(c3ccc(o3)[N+](=O)[O-])))
Standard InChI: InChI=1S/C22H18N2O5/c1-22(2)9-13-17(14(25)10-22)18(15-7-8-16(29-15)24(27)28)19-20(23-13)11-5-3-4-6-12(11)21(19)26/h3-8,18,23H,9-10H2,1-2H3
Stored Murcko scaffold: o1cccc1C2C=3[CH]c4ccccc4C3NC5=C2[CH]CCC5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.223; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1784846