Molecule card · MolClass #11661

2020556

2020556: 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: 11661
InChIKey: JQHSMSRHGNPDRJ-QFIVOURISA-N
Canonical SMILES: CC5C(C1CC(OCCCCO)OC(=C1)C(=O)NC3CC2CCC3(C2))C(=O)N(c4ccccc4)N5(C)
Standard InChI: InChI=1S/C28H37N3O5/c1-18-26(28(34)31(30(18)2)22-8-4-3-5-9-22)21-16-24(36-25(17-21)35-13-7-6-12-32)27(33)29-23-15-19-10-11-20(23)14-19/h3-5,8-9,16,19-21,23,25,32H,6-7,10-15,17H2,1-2H3,(H,29,33)/t19?,20?,21-,23?,25+/m1/s1
Stored Murcko scaffold: O1C([CH]NC2CC3CCC2C3)=CC(C4=CNN([CH]4)c5ccccc5)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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.612 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.691; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 2020556