Molecule card · MolClass #4922

98897-14-4

98897-14-4: 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: 4922
InChIKey: ZDSMLAYSJRQEGM-UHFFFAOYSA-N
Canonical SMILES: OCNc3ncnc1c3(ncn1C2OC(CO)C(O)C2(O))
Standard InChI: InChI=1S/C11H15N5O5/c17-1-5-7(19)8(20)11(21-5)16-3-14-6-9(15-4-18)12-2-13-10(6)16/h2-3,5,7-8,11,17-20H,1,4H2,(H,12,13,15)
Stored Murcko scaffold: n1cnc2c(ncn2C3OCCC3)c1

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 00702#110
LOPAC 00015#116
LOPAC 00016#133
LOPAC 00011#192
LOPAC 00014#248
LOPAC 00029#307
LOPAC 00858#374
LOPAC 00010#419
LOPAC 00958#575
LOPAC 01046#688
LOPAC 00050#690
LOPAC 00052#691
LOPAC 01337#744
LOPAC 00464#1110
N6-methyladenosine#1480
Thioguanosine#1525
Adenosine 5'-monophosphate monohydrate#1563
Vidarabine#1795
3868-31-3#2544
73-03-0#3255

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.268 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.526; 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.

Toxicity Benchmark
Dataset #5 · 98897-14-4