Molecule card · MolClass #6505

3414-62-8

3414-62-8: 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: 6505
InChIKey: QROZCFCNYCVEDO-UHFFFAOYSA-N
Canonical SMILES: OCC1OC(C(O)C1(O))n3cnc2c(NO)ncnc23
Standard InChI: InChI=1S/C10H13N5O5/c16-1-4-6(17)7(18)10(20-4)15-3-13-5-8(14-19)11-2-12-9(5)15/h2-4,6-7,10,16-19H,1H2,(H,11,12,14)
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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 283.241 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.286; 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 · 3414-62-8