Molecule card · MolClass #17446

1991747

1991747: 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: 17446
InChIKey: DNZMMSBCXZJCMY-HIFRSBDPSA-N
Canonical SMILES: Cc1cc(ccc1(O))C2C4=CCN5C(=O)N(C)C(=O)N5(C4(CN3C(=O)N(C)C(=O)N23))
Standard InChI: InChI=1S/C19H20N6O5/c1-10-8-11(4-5-14(10)26)15-12-6-7-22-16(27)20(2)18(29)24(22)13(12)9-23-17(28)21(3)19(30)25(15)23/h4-6,8,13,15,26H,7,9H2,1-3H3/t13-,15+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)C2C3=CCN4[CH]N[CH]N4C3CN5[CH]N[CH]N52

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.501; 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 · 1991747