Molecule card · MolClass #2232

FORMESTANE

FORMESTANE: 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

Imported compound names: FORMESTANECompound accumulation in C. elegans · compound_name
MolClass ID: 2232
InChIKey: ISMVMNHPEDSOTR-XNMTZQFCSA-N
Canonical SMILES: CC=4C(=O)CCC2(C)(C=4(CCC1C3CCC(=O)C3(C)(CCC12)))
Standard InChI: InChI=1S/C20H28O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h13,15-16H,4-11H2,1-3H3/t13?,15?,16?,19-,20-/m0/s1
Stored Murcko scaffold: C=1[CH]CCC2C1CCC3C4CC[CH]C4CCC23

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.

LOPAC 00661#37
LOPAC 00696#77
6128#9699
CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2=O#154678
CC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O#155960

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.209; 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.

Compound accumulation in C. elegans
Dataset #4 · -6.24304584209012