Molecule card · MolClass #11666

2019424

2019424: 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: 11666
InChIKey: QIHNPQWVNPRKJL-RXFWQSSRSA-N
Canonical SMILES: CC(=O)n4cc(C1CC(OCCCCO)OC(=C1)C(=O)NCCCN2CCCC2(=O))c3ccccc34
Standard InChI: InChI=1S/C27H35N3O6/c1-19(32)30-18-22(21-8-2-3-9-23(21)30)20-16-24(36-26(17-20)35-15-5-4-14-31)27(34)28-11-7-13-29-12-6-10-25(29)33/h2-3,8-9,16,18,20,26,31H,4-7,10-15,17H2,1H3,(H,28,34)/t20-,26+/m0/s1
Stored Murcko scaffold: O1C([CH]NCCCN2[CH]CCC2)=CC(c3c[nH]c4ccccc43)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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.584 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.436; 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 · 2019424