Molecule card · MolClass #12414

1653724

1653724: 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: 12414
InChIKey: VVMVJNWTRTUFKS-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C1CCC(CC1)OC(=O)CCC(=O)NCc2ccccc2
Standard InChI: InChI=1S/C21H31NO3/c1-21(2,3)17-9-11-18(12-10-17)25-20(24)14-13-19(23)22-15-16-7-5-4-6-8-16/h4-8,17-18H,9-15H2,1-3H3,(H,22,23)
Stored Murcko scaffold: O([CH]CC[CH]NCc1ccccc1)C2CCCCC2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.618; 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.

Xenopus Actin Polymerization
Dataset #12 · 1653724