Molecule card · MolClass #15600

1938988

1938988: 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: 15600
InChIKey: SPLWNIMEJCXKMI-PDGQHHTCSA-N
Canonical SMILES: Cc1ccc(cc1)N4NC(=O)C(=Cc3c(C)nn(c2ccccc2)c3(O))C4(=O)
Standard InChI: InChI=1S/C21H18N4O3/c1-13-8-10-16(11-9-13)25-21(28)18(19(26)23-25)12-17-14(2)22-24(20(17)27)15-6-4-3-5-7-15/h3-12,27H,1-2H3,(H,23,26)/b18-12-
Stored Murcko scaffold: n1cc(C=C2[CH]NN([CH]2)c3ccccc3)cn1-c4ccccc4

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.

17434120#33919
24780563#40018

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: 87.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.327; 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 · 1938988