Molecule card · MolClass #16198

1983236

1983236: 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: 16198
InChIKey: BORUWOSEQVOSMB-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1n3c(C)c(CC(=O)O)c2C(=O)CC(C)(C)Cc23)[N+](=O)[O-]
Standard InChI: InChI=1S/C20H22N2O5/c1-11-5-6-13(22(26)27)7-15(11)21-12(2)14(8-18(24)25)19-16(21)9-20(3,4)10-17(19)23/h5-7H,8-10H2,1-4H3,(H,24,25)
Stored Murcko scaffold: c1ccc(cc1)-n2ccc3[CH]CCCc32

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.

1983141#16468
14736098#44508

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.094; 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 · 1983236