Molecule card · MolClass #18154

1371413

1371413: 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: 18154
InChIKey: KOKVUYSIDJBJSW-UHFFFAOYSA-N
Canonical SMILES: O=C(Nn1cnnc1)C34(CC2CC(CC(C2)C3)C4)
Standard InChI: InChI=1S/C13H18N4O/c18-12(16-17-7-14-15-8-17)13-4-9-1-10(5-13)3-11(2-9)6-13/h7-11H,1-6H2,(H,16,18)
Stored Murcko scaffold: n1ncn(c1)N[CH]C23CC4CC(CC(C4)C2)C3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 246.309 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.742; 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 · 1371413