Molecule card · MolClass #15777

1987793

1987793: 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: 15777
InChIKey: CBONJGWQLLSVRB-UHFFFAOYSA-N
Canonical SMILES: Cc2nc1c(C(=O)N(C)C(=O)N1(C))c(n2)SCC(=O)N3CCCC3
Standard InChI: InChI=1S/C15H19N5O3S/c1-9-16-12-11(14(22)19(3)15(23)18(12)2)13(17-9)24-8-10(21)20-6-4-5-7-20/h4-8H2,1-3H3
Stored Murcko scaffold: n1cnc2N[CH]N[CH]c2c1SC[CH]N3CCCC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.41 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.686; 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 · 1987793