Molecule card · MolClass #24863

K784-4535

K784-4535: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: K784-4535Compound aggregation · compound_name
MolClass ID: 24863
InChIKey: ONBDZQKJHPOWAZ-UHFFFAOYSA-N
Canonical SMILES: CC35(C=CC4(CN(Cc1ccccc1)C(=O)C4(C3(C(=O)NCc2ccccc2)))(O5))
Standard InChI: InChI=1S/C24H24N2O3/c1-23-12-13-24(29-23)16-26(15-18-10-6-3-7-11-18)22(28)20(24)19(23)21(27)25-14-17-8-4-2-5-9-17/h2-13,19-20H,14-16H2,1H3,(H,25,27)
Stored Murcko scaffold: O1C2C=CC13CN([CH]C3C2[CH]NCc4ccccc4)Cc5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.955; 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.

Compound aggregation
Dataset #16 · K784-4535