Molecule card · MolClass #17642

1920258

1920258: 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: 17642
InChIKey: ZJZQKLBVBCKJRW-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(c(C)c(c1)[N+](=O)[O-])c2ccc(o2)C6Nc4ccc3ccccc3c4C=5CC(C)(C)CC(=O)C=56
Standard InChI: InChI=1S/C31H28N2O4/c1-17-13-21(18(2)24(14-17)33(35)36)26-11-12-27(37-26)30-29-22(15-31(3,4)16-25(29)34)28-20-8-6-5-7-19(20)9-10-23(28)32-30/h5-14,30,32H,15-16H2,1-4H3
Stored Murcko scaffold: o1c(ccc1C2Nc3ccc4ccccc4c3C5=C2[CH]CCC5)-c6ccccc6

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.566 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.359; 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 · 1920258