Molecule card · MolClass #12643

1105037

1105037: 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: 12643
InChIKey: BIIGZDKFYWJWPV-UHFFFAOYSA-N
Canonical SMILES: O=C(NCCNC(=O)C23(CC1CC(CC(C1)C2)C3))C56(CC4CC(CC(C4)C5)C6)
Standard InChI: InChI=1S/C24H36N2O2/c27-21(23-9-15-3-16(10-23)5-17(4-15)11-23)25-1-2-26-22(28)24-12-18-6-19(13-24)8-20(7-18)14-24/h15-20H,1-14H2,(H,25,27)(H,26,28)
Stored Murcko scaffold: [CH](NCCN[CH]C12CC3CC(CC(C3)C1)C2)C45CC6CC(CC(C6)C4)C5

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.126; 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.

Xenopus Actin Polymerization
Dataset #12 · 1105037