Molecule card · MolClass #11574

2020618

2020618: 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: 11574
InChIKey: LCANEIGEBHQMLG-UTKZUKDTSA-N
Canonical SMILES: Nc3ccccc3(NC(=O)C1=CC(CC(OCCOCCO)O1)c2ccccc2)
Standard InChI: InChI=1S/C22H26N2O5/c23-18-8-4-5-9-19(18)24-22(26)20-14-17(16-6-2-1-3-7-16)15-21(29-20)28-13-12-27-11-10-25/h1-9,14,17,21,25H,10-13,15,23H2,(H,24,26)/t17-,21+/m1/s1
Stored Murcko scaffold: O1C([CH]Nc2ccccc2)=CC(c3ccccc3)CC1

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.

2021698#11579
24841587#34545
24841584#48891
24841521#48892

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.453 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.186; 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 · 2020618