Molecule card · MolClass #17551

3037009

3037009: 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: 17551
InChIKey: HUKKPTWIXSIFPW-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCNC(=O)C1CCCN2C(=O)c3cc4ccccc4(cc3(NC12))
Standard InChI: InChI=1S/C22H21N3O2/c1-14(2)9-10-23-21(26)17-8-5-11-25-20(17)24-19-13-16-7-4-3-6-15(16)12-18(19)22(25)27/h3-8,11-14H,9-10H2,1-2H3,(H,23,26)
Stored Murcko scaffold: N=1c2cc3ccccc3cc2[CH]N4C=CC=CC14

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: 359.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.413; 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 · 3037009