Molecule card · MolClass #11597

1059904

1059904: 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: 11597
InChIKey: JHXNRNVAKGDKPF-UHFFFAOYSA-N
Canonical SMILES: O=C9c%10ccccc%10(C(=O)c1c9(ccc(c1c3c(ccc2C(=O)c4ccccc4(C(=O)c23))N5C(=O)c6ccccc6(C5(=O)))N7C(=O)c8ccccc8(C7(=O))))
Standard InChI: InChI=1S/C44H20N2O8/c47-37-21-9-1-3-11-23(21)39(49)33-29(37)17-19-31(45-41(51)25-13-5-6-14-26(25)42(45)52)35(33)36-32(46-43(53)27-15-7-8-16-28(27)44(46)54)20-18-30-34(36)40(50)24-12-4-2-10-22(24)38(30)48/h1-20H
Stored Murcko scaffold: c1ccc2cc3c(ccc(c3-c4c5cc6ccccc6cc5ccc4-n7cc8ccccc8c7)-n9cc%10ccccc%10c9)cc2c1

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 704.64 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.49; 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 · 1059904