Molecule card · MolClass #16840

1780495

1780495: 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: 16840
InChIKey: RHCBWLYCGVYQIA-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C3=C(C1)c4cc5ccccc5(cc4(NC3(c2cccc(c2)[N+](=O)[O-]))))
Standard InChI: InChI=1S/C25H22N2O3/c1-25(2)13-20-19-11-15-6-3-4-7-16(15)12-21(19)26-24(23(20)22(28)14-25)17-8-5-9-18(10-17)27(29)30/h3-12,24,26H,13-14H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)C2Nc3cc4ccccc4cc3C5=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: 2; 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: 72.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.849; 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 · 1780495