Molecule card · MolClass #11284

1913273

1913273: 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

MolClass ID: 11284
InChIKey: KOMZLILATJIPPD-XPKROWLPSA-N
Canonical SMILES: CCN5C(c1ccccc1)=C(c2ccccc2)SC5(=CC=C4C(=O)N(c3ccccc3)C(=S)S4)
Standard InChI: InChI=1S/C28H22N2OS3/c1-2-29-24(19-18-23-27(31)30(28(32)33-23)22-16-10-5-11-17-22)34-26(21-14-8-4-9-15-21)25(29)20-12-6-3-7-13-20/h3-19H,2H2,1H3/b23-18-,24-19+
Stored Murcko scaffold: S1[CH]N([CH]C1=CC=C2SC(c3ccccc3)=C(N2)c4ccccc4)c5ccccc5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.686 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.03; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913273