Molecule card · MolClass #11658

2023472

2023472: 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: 11658
InChIKey: GOAGYJLUVHHOHG-HSXBEVGYSA-N
Canonical SMILES: CCOC1OC(=CC(C1(CCOCCOCCO))c2cn(C(C)=O)c3ccccc23)C(=O)NC5CC4CCC5(C4)
Standard InChI: InChI=1S/C31H42N2O7/c1-3-39-31-24(10-12-37-14-15-38-13-11-34)25(26-19-33(20(2)35)28-7-5-4-6-23(26)28)18-29(40-31)30(36)32-27-17-21-8-9-22(27)16-21/h4-7,18-19,21-22,24-25,27,31,34H,3,8-17H2,1-2H3,(H,32,36)/t21?,22?,24-,25-,27?,31+/m0/s1
Stored Murcko scaffold: O1C([CH]NC2CC3CCC2C3)=CC(c4c[nH]c5ccccc54)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.

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 554.676 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.741; 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 · 2023472