Molecule card · MolClass #29261

17402506

17402506: 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

Imported compound names: 17402506Antifungal Pump Inhibitors · compound_name
MolClass ID: 29261
InChIKey: IVBXVLALTRVHEF-UHFFFAOYSA-N
Canonical SMILES: COc1cc(c(cc1Cl)Cl)n2ccnc2SC
Standard InChI: InChI=1S/C11H10Cl2N2OS/c1-16-10-6-9(7(12)5-8(10)13)15-4-3-14-11(15)17-2/h3-6H,1-2H3
Stored Murcko scaffold: n1ccn(c1)-c2ccccc2

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 01268#1116
1912214#14910
R305-0012#24589
26728813#26163
24821669#26471
24815967#27033
17409810#27535
22411041#27929
17432508#28185
851748#28263
3712707#28470
24817850#32181
24832123#33233
22414254#34803
24804288#36653
24824928#39448
24837628#40539
857720#42229
24837989#43340
3714592#44380

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.182 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.743; 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.

Antifungal Pump Inhibitors
Dataset #18 · 17402506