Molecule card · MolClass #7385

10285-07-1

10285-07-1: 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: 7385
InChIKey: SFVVQRJOGUKCEG-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(O)(C(C)O)C(=O)OCC1=CCN2CCC(O)C12
Standard InChI: InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3
Stored Murcko scaffold: C1=CC2N(C1)CCC2

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.

Heliotrine#1828
6029-82-9#3105
303-34-4#5986
480-85-3#7232
COC(C)C(O)(C(C)C)C(=O)OCC1=CCN2CCC(O)C21#155030

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.832; 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.

Toxicity Benchmark
Dataset #5 · 10285-07-1