Molecule card · MolClass #8507

15503-86-3

15503-86-3: 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: 8507
InChIKey: IDIMIWQPUHURPV-OOFASRIMSA-N
Canonical SMILES: CC=C1CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3([O-])(CCC(OC1(=O))C23)
Standard InChI: InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14+,15+,18+,19?/m0/s1
Stored Murcko scaffold: O1[CH]CCC[CH][CH]OC2CC[NH+]3CC=C(C1)C23

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.181; 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.

Ames Categorization
Dataset #6 · 15503-86-3