Molecule card · MolClass #11934

3172856

3172856: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 11934
InChIKey: XGVJWXAYKUHDOO-IWNGFBJFSA-N
Canonical SMILES: OC2C=C3CCN4Cc1cc5OCOc5(cc1C(C2(O))C34)
Standard InChI: InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14?,15?,16+/m0/s1
Stored Murcko scaffold: O1c2cc3c(cc2OC1)C4CCC=C5CCN(C3)C54

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.

Lycorine hydrochloride#1830
Cl.OC1C=C2CCN3Cc4cc5OCOc5cc4C(C1O)C32#155031
OC1C=C2CCN3Cc4cc5OCOc5cc4C(C1O)C32#156234

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: 62.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.311 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.407; 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.

BetaCell Transdifferentiation
Dataset #11 · 3172856
Auto-fluorescence Prediction
Dataset #13 · 3172856