Molecule card · MolClass #18434

3033374

3033374: 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: 18434
InChIKey: GRJDTIXMICRPJE-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCNC(=O)c1ccc2c(c1)NC3CCCCCN3(C2(=O))
Standard InChI: InChI=1S/C19H25N3O2/c1-13(2)9-10-20-18(23)14-7-8-15-16(12-14)21-17-6-4-3-5-11-22(17)19(15)24/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,20,23)
Stored Murcko scaffold: N=1c2ccccc2[CH]N3C1CCCCC3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.167; 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 · 3033374