Molecule card · MolClass #14898

3058621

3058621: 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: 14898
InChIKey: KWVISVAMQJWJSZ-SNCAVQOYSA-N
Canonical SMILES: CC1CCC4(NC1)(OC5CC3C6CC=C2CC(O)CCC2(C)C6(CCC3(C)C5(C4(C))))
Standard InChI: InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20?,21?,22+,23+,24?,25+,26+,27-/m1/s1
Stored Murcko scaffold: O1C2CC3C4CC=C5CCCCC5C4CCC3C2CC16NCCCC6

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.

Solasodine#2053
CC1CCC2(NC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C#155033

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.637 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.845; 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.

Auto-fluorescence Prediction
Dataset #13 · 3058621