Molecule card · MolClass #15584

1910724

1910724: 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: 15584
InChIKey: FBMPOEWZIALVRW-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C4C(C#N)C(=O)Nc3c4(c(C)nn3(C2=NCCCN2))
Standard InChI: InChI=1S/C19H20N6O2/c1-11-15-16(12-4-6-13(27-2)7-5-12)14(10-20)18(26)23-17(15)25(24-11)19-21-8-3-9-22-19/h4-7,14,16H,3,8-9H2,1-2H3,(H,21,22)(H,23,26)
Stored Murcko scaffold: n1cc2c(N[CH]CC2c3ccccc3)n1C4=NCCCN4

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: 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: 104.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.172; 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 · 1910724