Molecule card · MolClass #16743

1950334

1950334: 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: 16743
InChIKey: DVZWUMZLZBYLSE-DHDCSXOGSA-N
Canonical SMILES: Cc1ccc(cc1(C))N3NC(=O)C(=Cc2cc(ccc2(O))[N+](=O)[O-])C3(=O)
Standard InChI: InChI=1S/C18H15N3O5/c1-10-3-4-13(7-11(10)2)20-18(24)15(17(23)19-20)9-12-8-14(21(25)26)5-6-16(12)22/h3-9,22H,1-2H3,(H,19,23)/b15-9-
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]NN([CH]2)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.

1923886#17116
ZINC03002579#23567
2082-0084#24630
49645156#30266
24803505#30375
24803698#46822
24821779#48583
24786856#48590
COC(=O)c1ccc(cc1)N1NC(=O)C(=Cc2ccc(OCC(O)=O)c(OC)c2)C1=O#151294
CC(C)c1ccc(cc1)C=C1C(=O)NN(c2ccccc2)C1=O#153491

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.687; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1950334