Molecule card · MolClass #18108

1974767

1974767: 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: 18108
InChIKey: UPEPJTNYQFDREH-UHFFFAOYSA-N
Canonical SMILES: C#CCN3C(=O)C(O)(CC(=O)c1ccc(OC)c(c1)[N+](=O)[O-])c2ccccc23
Standard InChI: InChI=1S/C20H16N2O6/c1-3-10-21-15-7-5-4-6-14(15)20(25,19(21)24)12-17(23)13-8-9-18(28-2)16(11-13)22(26)27/h1,4-9,11,25H,10,12H2,2H3
Stored Murcko scaffold: [N]1[CH]C(c2ccccc12)C[CH]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.

4725-0298#24727
CN1C(=O)C(O)(CC(=O)c2ccccc2O)c2ccccc12#152834
NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccc2O)c2ccccc12#152859
CC(C)N1C(=O)C(O)(CC(=O)c2ccccc2O)c2ccccc12#152865
Oc1ccccc1C(=O)CC1(O)C(=O)N(CC#C)c2ccccc21#152877
CN1C(=O)C(O)(CC(=O)c2ccccc2O)c2cc(Br)ccc12#152961

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.44; 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 · 1974767