Molecule card · MolClass #18453

1988642

1988642: 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: 18453
InChIKey: KQYLSBXRENMOIQ-UHFFFAOYSA-N
Canonical SMILES: CC(NC(=O)CCCn2c(C)c3CNN(c1ccccc1)C(=O)c3(c2(C)))c4ccccc4
Standard InChI: InChI=1S/C26H28N4O2/c1-18(21-11-6-4-7-12-21)28-24(31)15-10-16-29-19(2)23-17-27-30(22-13-8-5-9-14-22)26(32)25(23)20(29)3/h4-9,11-14,17-18H,10,15-16H2,1-3H3,(H,28,31)
Stored Murcko scaffold: N1=Cc2cn(cc2[CH]N1c3ccccc3)CCC[CH]NCc4ccccc4

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.219; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1988642