Molecule card · MolClass #18148

1918731

1918731: 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: 18148
InChIKey: FJWMAXKOSYSWII-UHFFFAOYSA-N
Canonical SMILES: CCCCC1(CCCC)(C(=N)N(C)C(=O)NC1(=O))
Standard InChI: InChI=1S/C13H23N3O2/c1-4-6-8-13(9-7-5-2)10(14)16(3)12(18)15-11(13)17/h14H,4-9H2,1-3H3,(H,15,17,18)
Stored Murcko scaffold: [N]1[CH]N[CH]C[CH]1

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.

309-36-4#2760
Methohexital#9335
1913265#11309

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 253.341 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.257; 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 · 1918731