Molecule card · MolClass #16481

1314335

1314335: 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: 16481
InChIKey: KGZDJFLGRHXFIJ-UHFFFAOYSA-N
Canonical SMILES: CCCC4Nc1ccccc1C(=O)N4(NC(=O)C3C(O)c2ccccc2N(CC)C3(=O))
Standard InChI: InChI=1S/C23H22N4O4/c1-3-9-18-24-16-12-7-5-10-14(16)22(30)27(18)25-21(29)19-20(28)15-11-6-8-13-17(15)26(4-2)23(19)31/h5-8,10-13,28H,3-4,9H2,1-2H3,(H,25,29)
Stored Murcko scaffold: N1=CN([CH]c2ccccc12)N[CH]C=3[CH]Nc4ccccc4C3

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: 8; 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: 83.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.349; 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 · 1314335