Molecule card · MolClass #11626

2121624

2121624: 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: 11626
InChIKey: UXTSQCOOUJTIAC-QGZVFWFLSA-N
Canonical SMILES: CC2c6ccccc6(Cn3cc1C(=O)c4c(cccc4(C(=O)c1c23))OP(=O)(O)OCc5ccccc5)
Standard InChI: InChI=1S/C28H22NO6P/c1-17-20-11-6-5-10-19(20)14-29-15-22-25(26(17)29)27(30)21-12-7-13-23(24(21)28(22)31)35-36(32,33)34-16-18-8-3-2-4-9-18/h2-13,15,17H,14,16H2,1H3,(H,32,33)/t17-/m1/s1
Stored Murcko scaffold: O(POCc1ccccc1)c2cccc3cc4c(cc23)cn5c4Cc6ccccc6C5

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.668; 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 · 2121624