Molecule card · MolClass #16823

1318209

1318209: 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: 16823
InChIKey: IFTGKAABUKHXAM-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)N3NC(C(=O)NCC2CCCN2(CC))c4ccccc4(C3(=O))
Standard InChI: InChI=1S/C24H28N4O3/c1-3-27-15-7-8-18(27)16-25-23(29)22-20-9-5-6-10-21(20)24(30)28(26-22)17-11-13-19(14-12-17)31-4-2/h5-6,9-14,18H,3-4,7-8,15-16H2,1-2H3,(H,25,29)
Stored Murcko scaffold: N1=C([CH]NCC2NCCC2)c3ccccc3[CH]N1c4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.506; 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 · 1318209